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Name:	Benzoyl chloride
CAS No:	98-88-4

PRODUCT DESCRIPTION

【Name】: Benzoyl chloride

【CAS Registry number】: 98-88-4

【Synonyms】: Benzoyl chloride 99.5+ % for analysis
Benzoil chloride
4-Chlorocarbonylpolystyrene

【EINECS(EC#)】: 202-710-8

【Molecular Formula】: C7H5ClO (Products with the same molecular formula)

【Molecular Weight】: 140.56

【Inchi】: InChI=1/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H

【InChIKey】: PASDCCFISLVPSO-UHFFFAOYSA-N

【MOL File】
98-88-4.mol

Chemical and Physical Properties

【Appearance】: Colourless liquid

【Density】: 1.2188

【Melting Point】: -1℃

【Boiling Point】: 198℃

【Vapour】: 1 mm Hg ( 32 °C)

【Refractive Index】: 1.552-1.554

【Flash Point】: 68℃

【Water】: reacts

【Solubilities】: decomposes by water and alcohols

【Color/Form】: Transparent, colorless liquid
Slightly brown liquid

【Stability】: Stable. Combustible. Incompatible with strong oxidizing agents, water, alcohols, strong bases. Reacts violently with DMSO and vigorously with alkalies.

【HS Code】: 29310095

【Storage temp】: Store at 0-5°C

【Spectral properties】: Index of refraction: 1.5537 @ 20 deg C/D
SADTLER REF NUMBER: 3 (IR, PRISM)
Benzoyl chloride, 99%, exhibits its two strongest infrared absorption bands at wavelengths of 5.6 and 8.3 microns.
IR: 5402 (Sadtler Research Laboratories IR Grating Collection)
UV: 2 (Sadtler Research Laboratories Spectral Collection)
H-1 NMR: 3147 (Sadtler Research Laboratories Spectral Collection)
C-13 NMR: 224 (Johnson and Jankowski, Carbon-13 NMR Spectra, John Wiley and Sons, New York)

【Computed Properties】: Molecular Weight:140.567 [g/mol]
Molecular Formula:C₇H₅ClO
XLogP3:2.9
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:1
Exact Mass:140.002892
MonoIsotopic Mass:140.002892
Topological Polar Surface Area:17.1
Heavy Atom Count:9
Formal Charge:0
Complexity:106
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:2

Safety and Handling

【Hazard Codes】: C:Corrosive

【Risk Statements】: R34

【Safety Statements 】: S26;S36/37/39;S45

【HazardClass】: 8

【Hazard Note】: Corrosive

【Safety】

Hazard Codes?of Benzoyl chloride (CAS NO.98-88-4):? Corrosive C
Risk Statements: 34
R34: Causes burns.
Safety Statements: 26-45-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
RIDADR: UN 1736 8/PG 2
WGK Germany:1
RTECS:?DM6600000
Hazard Note:Corrosive
HazardClass:8
PackingGroup:II
HS Code:29310095
Hazardous Substances Data: 98-88-4(Hazardous Substances Data)

【PackingGroup 】: II

【Sensitive】: Moisture Sensitive

【Skin, Eye, and Respiratory Irritations】: Highly irritating to the eye. A potent lacrimator. Vapors highly irritating to the respiratory tract.
Causes severe eye & skin burns. May be harmful if absorbed through skin or inhaled. Irritating to eyes, skin, & respiratory system. Causes severe tearing. May cause pulmonary edema.

【Cleanup Methods】: Neutralizing agents for acids and caustics: soda ash and water: lime.
Environmental considerations: Land spill: Dig a pit, pond, lagoon, or holding area to contain liquid or solid material. /SRP: If time permits, pits, ponds, lagoons, soak holes, or holding areas should be sealed with an impermeable flexible membrane liner./ Dike surface flow using soil, sand bags, foamed polyurethane, or foamed concrete. Apply "universal" gelling agent to immobilize spill.
Environmental considerations: Water spill: If dissolved, apply activated carbon at ten times the spilled amount in region of 10 ppm or greater concentration. Use mechanical dredges or lifts to remove immobilized masses of pollutants and precipitates. Use natural deep water pockets, excavated lagoons, or sand bag barriers to trap material at bottom.
Environmental considerations: Air spill: Apply water spray or mist to knock down vapors. Vapor knockdown water is corrosive or toxic and should be diked for containment.
Stop or control leak, if this can be done without undue risk. Use water spray to cool and protect personnel. Approach release from upwind. Absorb in noncombustible material for proper disposal.
Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent and remove to safe place. Do NOT wash away into sewer.

【Transport】: UN 1736

【Fire Fighting Procedures】: Use foam, carbon dioxide, dry chemical and water fog. /Do not use/ water spray. Do not allow water to enter container.
If material on fire or involved in fire: Use water in flooding quantities as fog. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Solid streams of water may be ineffective. Use "alcohol" foam dry chemical or carbon dioxide.
Use water spray, dry chemical, foam, or carbon dioxide. Use water spray to keep fire-exposed containers cool. Approach fire from upwind to avoid hazardous vapors and toxic decomposition products.
Alcohol-resistant foam, powder, carbon dioxide, NO water.

【Fire Potential】: Moderate, when exposed to heat or flame.
At fire temperatures the compound may react violently with water or steam.

【Formulations/Preparations】: GRADES: Technical; CP
99% +/-; special grade
Benzoyl chloride is available in the US with a minimum of 99.0% active ingredient
Peroxide and agricultural grades

【DOT Emergency Guidelines】: /GUIDE 137: SUBSTANCES - WATER-REACTIVE - CORROSIVE/ Health: CORROSIVE and/or TOXIC; inhalation, ingestion or contact (skin, eyes) with vapors, dusts or substance may cause severe injury, burns, or death. Fire will produce irritating, corrosive and/or toxic gases. Reaction with water may generate much heat which will increase the concentration of fumes in the air. Contact with molten substance may cause severe burns to skin and eyes. Runoff from fire control or dilution water may cause pollution.
/GUIDE 137: SUBSTANCES - WATER-REACTIVE - CORROSIVE/ Fire or Explosion: ... Some of these materials may burn, but none ignite readily. May ignite combustibles (wood, paper, oil, clothing, etc.). Substance will react with water (some violently), releasing corrosive and/or toxic gases. Flammable/toxic gases may accumulate in confined areas (basement, tanks, hopper/tank cars etc.). Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated or if contaminated with water. Substance may be transported in a molten form.
/GUIDE 137: SUBSTANCES - WATER-REACTIVE - CORROSIVE/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75) feet for solids. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate enclosed areas.
/GUIDE 137: SUBSTANCES - WATER-REACTIVE - CORROSIVE/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer. It may provide little or no thermal protection. Structural firefighters' protective clothing provides limited protection in fire situations ONLY; it is not effective in spill situations where direct contact with the substance is possible.
/GUIDE 137: SUBSTANCES - WATER-REACTIVE - CORROSIVE/ Evacuation: ... Fire: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions.
/GUIDE 137: SUBSTANCES - WATER-REACTIVE - CORROSIVE/ Fire: When material is not involved in fire: do not use water on material itself. Small fires: Dry chemical or C02. Move containers from fire area if you can do it without risk. Large Fires: Flood fire area with large quantities of water, while knocking down vapors with water fog. If insufficient water supply: knock down vapors only. Fire involving tanks or car/trailer loads: Cool containers with flooding quantities of water until well after fire is out. Do not get water inside containers. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire.
/GUIDE 137: SUBSTANCES - WATER-REACTIVE - CORROSIVE/ Spill or Leak: Fully encapsulating, vapor protective clothing should be worn for spills and leaks with no fire. Do not touch damaged containers or spilled material unless wearing appropriate protective clothing. Stop leak if you can do it without risk. Use water spray to reduce vapors; do not put water directly on leak, spill area or inside container. Keep combustibles (wood, paper, oil, etc.) away from spilled material. Small spills: Cover with DRY earth, DRY sand, or other non-combustible material followed with plastic sheet to minimize spreading or contact with rain. Use clean non-sparking tools to collect material and place it into loosely covered plastic containers for later disposal. Prevent entry into waterways, sewers, basements or confined areas.
/GUIDE 137: SUBSTANCES - WATER-REACTIVE - CORROSIVE/ First Aid: Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. Do not use mouth-to-mouth method if victim ingested or inhaled the substance; give artificial respiration with the aid of a pocket mask equipped with a one-way valve or other proper respiratory medical device. Administer oxygen if breathing is difficult. Remove and isolate contaminated clothing and shoes. In case of contact with substance, immediately flush skin or eyes with running water for at least 20 minutes. For minor skin contact, avoid spreading material on unaffected skin. Removal of solidified molten material from skin requires medical assistance. Keep victim warm and quiet. Effects of exposure (inhalation, ingestion or skin contact) to substance may be delayed. Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves.

【Reactivities and Incompatibilities】: Dimethyl sulfoxide decomposition is violent on contact with... benzoyl chloride. ...
Mixture of sodium azide and benzoyl chloride reacts spontaneously with evolution of heat in potassium hydroxide solution.
Slow reaction with water to produce hydrochloric acid fumes. Reaction much faster with steam.
Unstabilized benzyl chloride may violently decompose with the rupture of its container in the presence of copper, aluminum, iron, zinc, magnesium, and other catalysts.
Reacts violently with strong oxidants. Reacts with water or steam producing heat, and corrosive fumes (hydrogen chloride). Attacks many metals forming flammable hydrogen gas, also on contact with metal salts. The substance decomposes rapidly on heating or on contact with alkalis, alcohols or amines.

【Other Preventative Measures】: SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
SRP: Contaminated protective clothing should be segregated in such a manner so that there is no direct personal contact by personnel who handle, dispose, or clean the clothing. Quality assurance to ascertain the completeness of the cleaning procedures should be implemented before the decontaminated protective clothing is returned for reuse by the workers. Contaminated clothing should not be taken home at end of shift, but should remain at employee's place of work for cleaning.
Remove contaminated clothing and shoes. Flush affected areas with plenty of water.
Keep people away. Evacuate area in case of large discharge. Isolate and remove discharged material. Notify local health and pollution control agencies.
If material not on fire and not involved in fire: Keep sparks, flames, and other sources of ignition away. Keep material out of water sources and sewers. Build dikes to contain flow as necessary. Use water spray to knock-down vapors.
Personnel protection: Avoid breathing vapors. Keep upwind. ... Avoid bodily contact with the material. Do not handle broken packages unless wearing protective equipment. Wash away any material which may have contacted the body with copious amounts of water or soap and water. If contact with the material anticipated, wear appropriate chemical protective clothing.

【Protective Equipment and Clothing】: Full protective clothing, including full-face respirator for acid gases and organic vapors (yellow gmc canister), close-fitting goggles, non-slip rubber gloves.
Personnel protection: ... Wear appropriate chemical protective gloves, boots and goggles. Self-contained breathing apparatus.
Face shield, or or eye protection in combination with breathing protection. Protective gloves. Protective clothing.

【Specification】: Chemical Stability: Air sensitive. Moisture sensitive.?
Conditions to Avoid: Incompatible materials, ignition sources, excess heat, temperatures above 65°C, exposure to moist air or water.?
Incompatibilities with Other Materials Water, strong oxidizing agents, strong bases, alcohols, alkali metals, alkaline earth metals, aluminum, amines, dimethyl sulfoxide, caustics (e.g. ammonia, ammonium hydroxide, calcium hydroxide, potassium hydroxide, sodium hydroxide), explosives (e.g. ammonium nitrate, hydrazoic acid, sodium azide), potassium hydroxide, sodium azide, sulfur oxides.?
Hazardous Decomposition Products Hydrogen chloride, phosgene, carbon monoxide, carbon dioxide.?
Hazardous Polymerization Will not occur.

【Report】: Related compounds :BENZOIC ACID, benzoic anhydride, Benzaldehyde

【Disposal Methods】: SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material=s impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

Use and Manufacturing

【Use and Manufacturing】: Methods of Manufacturing

Benzoyl chloride is produced by the reaction of benzotrichloride with an equimolar amount of water or an equivalent of benzoic acid. The reaction is catalyzed by Lewis acids such as ferric chloride and zinc chloride.
Interaction of benzoic acid and sulfuryl chloride; phosphorous tri- or pentachloride and benzoic acid

U.S. Exports

(1977) No Data
(1982) No Data

U.S. Imports

(1977) 1.99X10+8 G (PRINCPL CUSTMS DISTS)
(1982) 9.24X10+8 G (PRINCPL CUSTMS DISTS)
(1975) 203,700 lb
(1976) 166,230 lb
(1978) 568,920 lb
(1979) 77,400 lb
(1980) 241,540 lb
(1985) 1.11X10+9 g

U.S. Production

(1977) AT LEAST 4.54X10+9 G
(1982) PROBABLY GREATER THAN 4.54X10+6 G

Consumption Patterns

Benzoic peroxide, 57%; herbicides, 39%; dyes, 3%; and plasticizers and drugs, 1% (1977)

Biomedical Effects and Toxicity

【Biomedical Effects and Toxicity】: The absorption and excretion of 14C-benzoyl chloride was studied in male and female Holtzman albino rats. Following single oral doses of 9 to 13 mg/kg, benzoyl chloride ws rapidly absorbed from the gastrointestinal tract and efficiently eliminated in the urine (90%) and feces (2%) within 48 hours. ... After 72 hours, the total radiocarbon residue in tissues was approximately 1.5% of the dose; fat liver, and kidneys contained the highest residue levels.
Elimination and distribution of (14)C-labeled benzoyl chloride in rats were very similar in many respects to that of non-toxic benzoic acid.
Only a small amount of radioactivity was found in the urine and the feces after application of 10 uL labelled benzoyl chloride through a small incision on the dorsal musculature of male Wistar rats, measured over a period of 15 days. Organ distribution of radioactivity 3 days after application of 10 uL labelled benzoyl chloride through a small incision on the dorsal musculature of male Wistar rats: brain

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】: TERRESTRIAL FATE: No data concerning the hydrolysis of benzoyl chloride in soil is available. Data on the hydrolysis of this compound in water is available, however. The rate constant for the hydrolysis of benzoyl chloride in water is 4.2X10-2 sec-1 at 25 deg C and the hydrolysis half-life is 16 sec(1). The hydrolysis half-life is so short that the predominant terrestrial fate of benzoyl chloride is expected to be hydrolysis(SRC). In the absence of water, however, benzoyl chloride could form a variety of esters upon reaction with common soil constituents(SRC). Benzoyl chloride is not expected to adsorb to soils, biodegrade, photolyze, volatilize, or leach(SRC).
AQUATIC FATE: The hydrolysis rate constant for benzoyl chloride in water is 4.2X10-2 sec-1 at 25 deg C, which corresponds to a half-life of 16 seconds(1). The products of the hydrolysis reaction are benzoic acid and hydrochloric acid(2). The rapid rate of hydrolysis suggests that hydrolysis is the major aquatic fate process for benzoyl chloride. Volatilization, photolysis, photooxidation, bioconcentration, biodegradation, and adsorption to sediments are not expected to be important processes in water(SRC).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), benzoyl chloride, which has a vapor pressure of 0.700 mm Hg at 25 deg(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase benzoyl chloride is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 9 days(SRC), calculated from its rate constant of 1.8X10-12 cu cm/molecule-sec at 25 deg C(SRC) that was derived using a structure estimation method(3). Benzoyl chloride exhibits an absorption maximum of 282.9 nm (Epsilon = 1752) and also absorption at 293.0 nm (Epsilon = 1108) in methyl cyclohexane(4). Benzoyl chloride in the vapor phase absorbs light from 225-292 nm, but only qualitative estimates of the absorption intensities (weak-strong) were given(4). Benzoyl chloride may, therefore, directly photolyze in the atmosphere(SRC).

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