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Your Location：Home>Product Center >> Benzyl、 chloride、 product >> 4-Chlorobenzyl chloride
  • 4-Chlorobenzyl chloride
Name:4-Chlorobenzyl chloride
CAS No:104-83-6

PRODUCT DESCRIPTION

【Name】
4-Chlorobenzyl chloride
【Iupac name】
1-chloro-4-(chloromethyl)benzene
【CAS Registry number】
104-83-6
【Synonyms】
PCBC
alpha,4-Dichlorotoluene
1-chloro-4-(chloromethyl)-benzene
(4-chlorophenyl)methylchloride
,4-Dichlorotoluene
1-chloro-4-(chloromethyl)-benzen
a13-14884
Benzene,1-chloro-4-(chloromethyl)-
chlorobenzylchlorides
p,alpha-dichloro-toluen
p,alpha-Dichlorotoluene
p-chlorobenzyl chloride
【EINECS(EC#)】
203-242-7
【Molecular Formula】
C7H6Cl2 (Products with the same molecular formula)
【Molecular Weight】
161.03
【Inchi】
InChI=1/C7H6Cl2/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2
【InChIKey】
JQZAEUFPPSRDOP-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=CC=C1CCl)Cl
【MOL File】
104-83-6.mol

Chemical and Physical Properties

【Appearance】
Colorless liquid.
【Density】
1.26
【Melting Point】
27-28℃
【Boiling Point】
221-218℃
【Vapour】
0.147mmHg at 25°C
【Refractive Index】
1.5874 (20 C)
【Flash Point】
107℃
【Water】
insoluble
【Solubilities】
insoluble
【Color/Form】
COLORLESS LIQUID
Colorless needles
【Stability】
Stable under normal temperatures and pressures.
【Storage temp】
Store at RT.
【Spectral properties】
IR: 142 (Sadtler Research Laboratories IR Grating Collection)
UV: 209 (Sadtler Research Laboratories Spectral Collection)
NMR: 1183 (Sadtler Research Laboratories Spectral Collection)
Index of refraction: 1.5554 @ 20 deg C
【Computed Properties】
Molecular Weight:161.02854 [g/mol]
Molecular Formula:C7H6Cl2
XLogP3:3.2
H-Bond Donor:0
H-Bond Acceptor:0
Rotatable Bond Count:1
Exact Mass:159.984656
MonoIsotopic Mass:159.984656
Topological Polar Surface Area:0
Heavy Atom Count:9
Formal Charge:0
Complexity:75
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】
R20/21/22;R34;R51/53
【Safety Statements 】
S26;S29;S36/37/39;S45
【HazardClass】
6.1
【Hazard Note】

Corrosive/Lachrymatory

【Safety】

Hazard Codes:
CorrosiveC
DangerousN 
Risk Statements:
R34:Causes burns.?
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.?
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
R52/53:Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Statements:
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.?
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S29:Do not empty into drains.?
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.
RIDADR: UN 3427 6.1/PG 3
WGK Germany: 2
RTECS: XT0720000
F:
F 19: Lachrymator.
F 21: Sensitive to humidity.
Hazard Note: Corrosive/Lachrymatory 
HazardClass: 6.1 
PackingGroup: III

【PackingGroup 】
III
【Sensitive】
Lachrymatory
【Skin, Eye, and Respiratory Irritations】
IRRITATING TO SKIN & EYES.
【Transport】
UN 2235/3427
【Fire Fighting Procedures】
Do not extinguish fire unless flow can be stopped. Use water in flooding quantities as fog. Solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Use "alcohol" foam, carbon dioxide, or dry chemical. /4-Chlorotoluene/
【Fire Potential】
SLIGHT, WHEN EXPOSED TO HEAT OR FLAME /4-CHLOROTOLUENE/
【DOT Emergency Guidelines】
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Health: TOXIC; inhalation, ingestion, or skin contact with material may cause severe injury or death. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Effects of contact or inhalation may be delayed. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution. /Chlorobenzyl chlorides; Chlorobenzyl chlorides, liquid; Chlorobenzyl chlorides, solid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Fire or Explosion: Combustible material: may burn but does not ignite readily. When heated, vapors may form explosive mixtures with air: indoors, outdoors, and sewers explosion hazards. Those substances designated with a "P" may polymerize explosively when heated or involved in a fire. Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. Runoff may pollute waterways. Substance may be transported in a molten form. /Chlorobenzyl chlorides; Chlorobenzyl chlorides, liquid; Chlorobenzyl chlorides, solid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ 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. /Chlorobenzyl chlorides; Chlorobenzyl chlorides, liquid; Chlorobenzyl chlorides, solid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ 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. /Chlorobenzyl chlorides; Chlorobenzyl chlorides, liquid; Chlorobenzyl chlorides, solid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ 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. /Chlorobenzyl chlorides; Chlorobenzyl chlorides, liquid; Chlorobenzyl chlorides, solid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Fire: Small fires: Dry chemical, CO2 or water spray. Large fires: Dry chemical, CO2, alcohol-resistant foam or water spray. Move containers from fire area if you can do it without risk. Dike fire control water for later disposal; do not scatter the material. Fire involving tanks or car/trailer loads: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Do not get water inside containers. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire. /Chlorobenzyl chlorides; Chlorobenzyl chlorides, liquid; Chlorobenzyl chlorides, solid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Spill or Leak: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). Do not touch damaged containers or spilled material unless wearing appropriate protective clothing. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. DO NOT GET WATER INSIDE CONTAINERS. /Chlorobenzyl chlorides; Chlorobenzyl chlorides, liquid; Chlorobenzyl chlorides, solid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ 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. 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. /Chlorobenzyl chlorides; Chlorobenzyl chlorides, liquid; Chlorobenzyl chlorides, solid/
【Other Preventative Measures】
AVOID PROLONGED BREATHING OF VAPOR. USE WITH ADEQUATE VENTILATION. /4-CHLOROTOLUENE/
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. /4-Chlorotoluene/
Personnel protection: Avoid breathing vapors. Keep upwind. Wear boots, protective gloves, and goggles. Do not handle broken packages without protective equipment. Wash away any material which may have contacted the body with copious amounts of water or soap and water. /4-Chlorotoluene/
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.
【Protective Equipment and Clothing】
IRRITATING TO SKIN & EYES.
【Specification】

?4-Chlorobenzyl Chloride (CAS NO.104-83-6) is a colorless to light yellow liquid.
First Aid Measures:
Ingestion: Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. 
Inhalation: Remove from exposure to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. Do?not use mouth-to-mouth respiration. 
Skin: Get medical aid. Flush skin with plenty of soap and water for at least 15 minutes while removing contaminated clothing and shoes. Discard contaminated clothing in a manner which limits further exposure. 
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid. Do NOT allow victim to rub or keep eyes closed. 
Handling and Storage:
Storage: Store in a cool, dry, well-ventilated area away from incompatible substances. Do not store in metal containers. Keep containers tightly closed. Store protected from moisture. 
Handling: Wash thoroughly after handling. Use only in a well ventilated area. Avoid breathing dust, vapor, mist, or gas. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Do not allow contact with water. Wash clothing before reuse. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames. Keep from contact with moist air and steam.

【Octanol/Water Partition Coefficient】
Log Kow = 3.18
【Disposal Methods】
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Use and Manufacturing

【Usage】

Intermediate for organic chemicals, pharmaceuticals & dyes.

【Sampling Procedures】
Analyte: Benzyl chloride; Matrix: Air; Sampler: Solid sorbent tube (coconut shell charcoal, 100 mg/50 mg); Flow rate: 0.01-0.2 l/min; Vol: min: 1 l @ 1 ppm, max: 10 l; Stability: at least 1 wk at 25 deg C /Hydrocarbons, halogenated, Benzyl chloride/

Biomedical Effects and Toxicity

【Therapeutic Uses】
Reagent used in derivatization of, for example, a calix[4]arene1 and a tryptamine.2

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 1,300(SRC), determined from a log Kow of 3.18(2) and a regression-derived equation(3), indicates that 1-chloro-4-chloromethylbenzene is expected to have low mobility in soil(SRC). Volatilization of 1-chloro-4-chloromethylbenzene from moist soil surfaces may be an important fate process(SRC) given an estimated Henry's Law constant of 3.4X10-4 atm-cu m/mole(SRC), using a fragment constant estimation method(4). Hydrolysis may occur in moist soils based upon an estimated hydrolysis half-life of 25.5 hours at 25 deg C(SRC) from this compound's experimental activation energy(5). The potential for volatilization of 1-chloro-4-chloromethylbenzene from dry soil surfaces may exist(SRC) based upon an estimated vapor pressure of 1.9 mm Hg(SRC), determined from a fragment constant method(6). Volatilization from soil surfaces may be attenuated by adsorption(SRC).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 1,300(SRC), determined from a log Kow of 3.18(2) and a regression-derived equation(3), indicates that 1-chloro-4-chloromethylbenzene is expected to adsorb to suspended solids and sediment in water(SRC). 1-Chloro-4-chloromethylbenzene may volatilize from water surfaces(3,SRC) based upon an estimated Henry's Law constant of 3.4X10-4 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Estimated volatilization half-lives for a model river and model lake(3) are 7.0 hours and 6.0 days, respectively(SRC). The volatilization half-life from a model pond 2 m deep is estimated to be about 3.3 days ignoring adsorption(5); when considering maximum adsorption the volatilization half-life increases to 9.9 days(5). According to a classification scheme(6), an estimated BCF of 150(3,SRC), from a log Kow(2), suggests the potential for bioconcentration in aquatic organisms is high(SRC). Hydrolysis is expected to be an important process in aquatic systems based upon an estimated hydrolysis half-life of 25.5 hours at 25 deg C(SRC) from this compound's experimental activation energy(7).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1-chloro-4-chloromethylbenzene, which has an estimated vapor pressure of 1.9 mm Hg at 25 deg C(2,SRC), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 1-chloro-4-chloromethylbenzene 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 13 days(3,SRC). 1-Chloro-4-chloromethylbenzene has an adsorption band at 275 nm that extends to about 295 nm(4), suggesting 1-chloro-4-chloromethylbenzene may undergo direct photolysis(SRC).

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