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Benzyl Chloroformate(CAS No. 501-53-1)

Benzyl Chloroformate C8H7ClO2 (cas 501-53-1) Molecular Structure

501-53-1 Structure

Identification and Related Records

【Name】
Benzyl Chloroformate
【CAS Registry number】
501-53-1
【Synonyms】
benzyl chlorocarbonate
BENZYL CHLOROFORMATE (BCF)
carbobenzoxy chloride
Carbonochloridic acid, phenylmethyl ester
Carbonochloride acid benzylester
Z-Cl

Carboobenzoxy Chloride
Benzyl Chloroformate,Carboobenzoxy Chloride
【EINECS(EC#)】
207-925-0
【Molecular Formula】
C8H7ClO2 (Products with the same molecular formula)
【Molecular Weight】
170.59
【Inchi】
InChI=1/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2
【InChIKey】
HSDAJNMJOMSNEV-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC=C(C=C1)COC(=O)Cl
【MOL File】
501-53-1.mol

Chemical and Physical Properties

【Appearance】
light yellow liquid
【Density】
1.195
【Melting Point】
-20 °C
【Boiling Point】
103℃ (20 mm Hg)
【Vapour】
1.39 psi ( 20 °C)
【Refractive Index】
n20/D 1.519(lit.)
【Flash Point】
7℃
【Water】
decomposes
【Solubilities】
decomposes
【Color/Form】
OILY LIQUID
COLORLESS TO PALE YELLOW LIQUID
【Stability】
Stable. Incompatible with water, oxidizing agents. Combustible.
【Storage temp】
2-8°C
【Spectral properties】
INDEX OF REFRACTION: 1.5175 @ 20 DEG C/D
IR: 16344 (Sadtler Research Laboratories Prism Collection)
NMR: 7:62C (Aldrich Library of Mass Spectra, Aldrich Chemical Co, Milwaukee, WI)
【Computed Properties】
Molecular Weight:170.59298 [g/mol]
Molecular Formula:C8H7ClO2
XLogP3:3
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:3
Exact Mass:170.013457
MonoIsotopic Mass:170.013457
Topological Polar Surface Area:26.3
Heavy Atom Count:11
Formal Charge:0
Complexity:130
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:3
Conformer Sampling RMSD:0.6
CID Conformer Count:6

Safety and Handling

【Hazard Codes】
F:Flammable
【Risk Statements】
R11;R34;R45;R48/20;R50/53;R63;R65;R67
【Safety Statements 】
S26;S36/37;S45;S46;S53;S60;S61;S62
【HazardClass】
8
【PackingGroup 】
I
【Sensitive】
Moisture Sensitive
【Skin, Eye, and Respiratory Irritations】
INHALATION CAUSES MUCOUS MEMBRANE IRRITATION. EYES ARE IRRITATED BY EXCESSIVE EXPOSURE TO VAPOR. LIQ CAUSES IRRITATION OF EYES & IRRITATES SKIN.
【Transport】
UN 1739
【Fire Fighting Procedures】
EXTINGUISH WITH DRY CHEMICALS, FOAM OR CARBON DIOXIDE.
If material on fire or involved in fire: Use dry chemical, dry sand, 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.
【Fire Potential】
COMBUSTIBLE
【Formulations/Preparations】
GRADE OR PURITY: 97+%
Typical specifications of commercial chloroformates: purity, 98%; phosgene,
Commercial products have concentrations of 97-99 wt% /Chloroformic esters/
97%; 50 wt% in toluene
【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】
FORMS HYDROGEN CHLORIDE (HYDROCHLORIC ACID) WITH WATER; REACTION IS VERY VIGOROUS IN COLD WATER
DANGEROUS ... WILL REACT WITH WATER OR STEAM TO PRODUCE HEAT, TOXIC AND CORROSIVE FUMES.
The ester is made by adding benzyl alcohol slowly to a preformed solution of phosgene in toluene at 12-16 deg C, toluene solvent finally being distilled off under vacuum. When discolored phosgene was used (probably containing iron salts from corrosion of the cylinder), a violent explosion occurred during the distillation phase, presumably involving iron-catalysed decomposition of the chloroformate ester.
【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. Wear positive pressure self-contained breathing apparatus. Avoid bodily contact with the material. Wear appropriate chemical protective gloves, boots and goggles. 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 contact with the material anticipated, wear appropriate chemical protective clothing.
【Protective Equipment and Clothing】
INHALATION CAUSES MUCOUS MEMBRANE IRRITATION. EYES ARE IRRITATED BY EXCESSIVE EXPOSURE TO VAPOR. LIQ CAUSES IRRITATION OF EYES & IRRITATES SKIN.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

/IT IS PREPARED/ ... BY ACTION OF PHOSGENE ABSORBED IN TOLUENE ON BENZYL ALCOHOL: CARTER ET AL, ORG SYN 23, 13 (1943); BY REACTING CARBONYL CHLORIDE & BENZYL ALCOHOL @ -20 TO -30 DEG C
Consumption Patterns

APPROX 100% AS A REAGENT IN /PRC: ORGANIC/ SYNTHESIS

Supplier Location

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