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Name:	P-Anisoyl chloride
CAS No:	100-07-2

PRODUCT DESCRIPTION

【Name】: p-Anisoyl chloride

【Iupac name】: 4-methoxybenzoyl chloride

【CAS Registry number】: 100-07-2

【Synonyms】: 4-Methoxybenzoyl chloride
p-Anisoyl chloride solution
4-Anisoyl chloride

【EINECS(EC#)】: 202-816-4

【Molecular Formula】: C8H7ClO2 (Products with the same molecular formula)

【Molecular Weight】: 170.59

【Inchi】: InChI=1/C8H7ClO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3

【InChIKey】: MXMOTZIXVICDSD-UHFFFAOYSA-N

【Canonical SMILES】: COC1=CC=C(C=C1)C(=O)Cl

【MOL File】
100-07-2.mol

Chemical and Physical Properties

【Appearance】: clear to yellpow semi-solid

【Density】: 1.26

【Melting Point】: 22℃

【Boiling Point】: 145℃ (14 torr)

【Vapour】: 0.0104mmHg at 25°C

【Refractive Index】: 1.58-1.582

【Flash Point】: 87℃

【Solubilities】: Soluble in ether and acetone. Very soluble in benzene. Slightly soluble in carbon tetrachloride.

【Color/Form】: Clear crystals or amber liquid

【Stability】: Stable, but reacts violently with water. Ensure no moisture enters the container in which this material is stored, to prevent pressure build-up. Incompatible with water, moisture, strong bases, strong oxidizing agents.

【Storage temp】: 2-8°C

【Spectral properties】: Index of refraction = 1.580 at 20 deg C
IR: 10849 (Sadtler Research Laboratories IR Grating Collection)
UV: 846 (Sadtler Research Laboratories Spectral Collection)
NMR: 180 (Sadtler Research Laboratories Spectral Collection)
MASS: 63231 (NIST/EPA/MSDC Mass Spectral Database, 1990 version); 508 (National Institute of Standards and Technology)

【Computed Properties】: Molecular Weight:170.59298 [g/mol]
Molecular Formula:C₈H₇ClO₂
XLogP3:2.9
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:2
Exact Mass:170.013457
MonoIsotopic Mass:170.013457
Topological Polar Surface Area:26.3
Heavy Atom Count:11
Formal Charge:0
Complexity:139
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 Acceptor Count:1
Feature 3D Ring Count:1
Effective Rotor Count:2
Conformer Sampling RMSD:0.4
CID Conformer Count:4

Safety and Handling

【Hazard Codes】: C:Corrosive

【Risk Statements】: R34

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

【HazardClass】: 8

【Safety】: Hazard Codes:C,F
Risk Statements:14-34-67-65-63-48/20-11
14:Reacts violently with water
34:Causes burns
67:Vapors may cause drowsiness and dizziness
65:Harmful: May cause lung damage if swallowed
63:Possible risk of harm to the unborn child
48/20:Harmful: danger of serious damage to health by prolonged exposure through inhalation
11:Highly Flammable
Safety Statements:26-36/37/39-45-62
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
62:If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label
RIDADR:UN 1729 8/PG 2
WGK Germany:1
HazardClass:8
PackingGroup:II
Hazardous Substances Data:100-07-2(Hazardous Substances Data)

【PackingGroup 】: II

【Sensitive】: Moisture Sensitive

【Skin, Eye, and Respiratory Irritations】: Symptomatology: 6. ...permanent scars may...appear in cornea, skin and oropharynx. 7. Uncorrected circulatory collapse of several hr...may lead to renal failure and ischemic lesions in liver and heart. /Acid/
Vapors can cause serious eye burns.

【Transport】: UN 1729

【Fire Fighting Procedures】: If material on fire or involved in fire: Use dry chemical or carbon dioxide. Do not use water on material itself. If large quantities of combustibles are involved, use water in flooding quantities as spray and fog. Use water spray to knock-down vapors. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible.

【DOT Emergency Guidelines】: /GUIDE 156: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE/WATER-SENSITIVE)/ Fire or Explosion: Combustible material: may burn but does not ignite readily. Substance will react with water (some violently) releasing flammable, toxic or corrosive gases and runoff. When heated, vapors may form explosive mixtures with air: indoors, outdoors and sewers explosion hazards. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapors may travel to source of ignition and flash back. Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated or if contaminated with water.
/GUIDE 156: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE/WATER-SENSITIVE)/ Health: TOXIC; inhalation, ingestion or contact (skin, eyes) with vapors, dusts or substance may cause severe injury, burns or death. Contact with molten substance may cause severe burns to skin and eyes. Reaction with water or moist air will release toxic, corrosive or flammable gases. Reaction with water may generate much heat which will increase the concentration of fumes in the air. Fire will produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution.
/GUIDE 156: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE/WATER-SENSITIVE)/ 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 156: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE/WATER-SENSITIVE)/ 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 156: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE/WATER-SENSITIVE)/ 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 156: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE/WATER-SENSITIVE)/ Fire: Note: Most foams will react with the material and release corrosive/toxic gases. Small fires: CO2, dry chemical, dry sand, alcohol-resistant foam. Large fires: Water spray, fog or alcohol-resistant foam. ... Move containers from fire area if you can do it without risk. Use water spray or fog; do not use straight streams. 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.
/GUIDE 156: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE/WATER-SENSITIVE)/ Spill or Leak: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). All equipment used when handling the product must be grounded. Do not touch damaged containers or spilled material unless wearing appropriate protective clothing. Stop leak if you can do it without risk. A vapor suppressing foam may be used to reduce vapors. ... DO NOT GET WATER on spilled substance or inside containers. Use water spray to reduce vapors or divert vapor cloud drift. Avoid allowing water runoff to contact spilled material. Prevent entry into waterways, sewers, basements or confined areas. 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.
/GUIDE 156: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE/WATER-SENSITIVE)/ 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.

【Reactivities and Incompatibilities】: /Anisoyl chloride/ can explode spontaneously at room temperature.
Self-reactive

【Other Preventative Measures】: 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. Do not use water on material itself. Neutralize spilled material with crushed limestone, soda ash, or lime.
Personnel protection: Avoid breathing vapors. Keep upwind. ... Avoid bodily contact with the material. ... Do not handle broken packages unless wearing appropriate personal protective equipment. Wash away any material which may have contacted the body with copious amounts of water or soap and water. If contacted with the material anticipated, wear appropriate chemical protective clothing.
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.
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】: Goggles and face shield; plastic gloves; protective clothing.
Personnel protection: ... Wear positive pressure self-contained breathing apparatus. ... Wear appropriate chemical protective gloves, boots and goggles.

【Specification】

The Anisoyl chloride, with its CAS registry number 100-07-2, has the IUPAC name of 4-methoxybenzoyl chloride. For being a kind of colourless liquid, it is sensitive to moisture and is soluble in acetone and benzene. Besides, it is stable chemically but could react violently with water and then it is incompatible with water, moisture, strong bases, strong oxidizing agents. When comes to its usage, it is usually applied as the intermediate for pharmaceutics, such as being the intermediate of amiodarone, and it could also be used in organic synthesis.

Its product categories are including Aromatic Halides (substituted); Absolute Configuration Determination (Exciton Chirality CD Method); Amino Group Labeling Reagents for HPLC; Analytical Chemistry; Biochemistry; Enantiomer Excess & Absolute Configuration Determination.

The characteristics of this chemical are as below: (1)ACD/LogP: 2.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.38; (4)ACD/LogD (pH 7.4): 2.38; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 26.3; (9)Index of Refraction: 1.529; (10)Molar Refractivity: 43.17 cm³; (11)Molar Volume: 139.8 cm³; (12)Polarizability: 17.11×10^-24 cm³; (13)Surface Tension: 38.2 dyne/cm; (14)Density: 1.219 g/cm³; (15)Flash Point: 87.8 °C; (16)Enthalpy of Vaporization: 50.11 kJ/mol; (17)Boiling Point: 263.2 °C at 760 mmHg; (18)Vapour Pressure: 0.0104 mmHg at 25°C; (19)Exact Mass: 170.013457; (20)MonoIsotopic Mass: 170.013457; (21)Topological Polar Surface Area: 26.3; (22)Heavy Atom Count: 11; (23)Complexity: 139; (24)Covalently-Bonded Unit Count: 1.

Production method of this chemical: 4-methoxy-benzoic acid could react to produce Anisoyl chloride. This?reaction could happen in the presence of the reagent of SOCl₂.

Use of this chemical: Anisoyl chloride could react with diazomethane to produce 2-diazo-1-(4-methoxy-phenyl)-ethanone. This reaction could happen in the presence of the?reagent of diethyl ether.

When you are dealing with this chemical, you should be cautious. For one thing, it is corrosive which may destroy living tissue on contact. This chemical may cause lung damage if swallowed and then may have danger of serious damage to health by prolonged exposure through inhalation. Besides, it will have possible risk of harm to the unborn child. For another thing, it is highly flammable which may catch fire in contact with air, only needing brief contact with an ignition source, and it has a very low flash point or evolve highly flammable gases in contact with water. And the vapours may cause drowsiness and dizziness.

Due to so many dangers, you should take different measures to deal with different cases. Wear suitable protective clothing, gloves and eye/face protection. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice; If in case of accident or if you feel unwell seek medical advice immediately (show the label where possible); If if swallowed, do not induce vomiting: seek medical advice immediately and show this container or label.

Additionally, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: COC1=CC=C(C=C1)C(=O)Cl
(2)InChI: InChI=1S/C8H7ClO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
(3)InChIKey: MXMOTZIXVICDSD-UHFFFAOYSA-N?

【Octanol/Water Partition Coefficient】: log Kow = 1.52 (est)

【Report】

Production method of this chemical: 4-methoxy-benzoic acid could react to produce Anisoyl chloride. This reaction could happen in the presence of the reagent of SOCl₂.

Use of this chemical: Anisoyl chloride could react with diazomethane to produce 2-diazo-1-(4-methoxy-phenyl)-ethanone. This reaction could happen in the presence of the?reagent of diethyl ether.

【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

Prepared from p-anisic acid and thionyl chloride: Vanderhaeghe et al, J Pharm Pharmacol 6, 119 (1954).

【Usage】: Intermediates of Liquid Crystals

Biomedical Effects and Toxicity

【Pharmacological Action】: Vapor irritates mucous membranes. Contact of liquid with eyes or skin causes severe irritation. Ingestion causes severe irritation of mouth and stomach.

【Therapeutic Uses】: Intermediates of Liquid Crystals

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】: TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 37(SRC), determined from a structure estimation method(2), indicates that p-anisoyl chloride is expected to have very high mobility in soil(SRC). Volatilization of p-anisoyl chloride from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 7.8X10-6 atm-cu m/mole(SRC), using a fragment constant estimation method(3). p-Anisoyl chloride is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 0.014 mm Hg(SRC), determined from a fragment constant method(4). Biodegradation data were not available(SRC, 2005).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 37(SRC), determined from a structure estimation method(2), indicates that p-anisoyl chloride is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 7.8X10-6 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 4 and 50 days, respectively (SRC). According to a classification scheme(5), an estimated BCF of 3(SRC), from an estimated log Kow of 1.52(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is low(SRC). p-anisoyl chloride is decomposed in water(8), but the rate of this reaction is not known(SRC). However, the hydrolysis half-life of benzoyl chloride, a structural analog, is on the order of several minutes(9), suggesting that p-anisoyl chloride will undergo rapid hydrolysis in the environment(SRC). Biodegradation data were not available(SRC, 2005).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), p-anisoyl chloride, which has an estimated vapor pressure of 0.014 mm Hg at 25 deg C(SRC), determined from a fragment constant method(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase p-anisoyl 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 19 hours(SRC), calculated from its rate constant of 2X10-11 cu cm/molecule-sec at 25 deg C(SRC) that was derived using a structure estimation method(3). p-Anisoyl chloride absorbs light greater than 290 nm and may be subject to direct photolysis in the environment; however, the rate of this potential reaction is unknown(SRC).

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