Methyl chloroformate

Base Information

• Chemical Name: Methyl chloroformate
• CAS No.: 79-22-1
• Molecular Formula: C2H3ClO2
• Molecular Weight: 94.4976
• Hs Code.: 2915.13
• European Community (EC) Number: 201-187-3
• ICSC Number: 1110
• UN Number: 1238
• UNII: RC6VA8OB2N
• DSSTox Substance ID: DTXSID0024185
• Nikkaji Number: J3.836I
• Wikipedia: Methyl_chloroformate
• Wikidata: Q419678
• ChEMBL ID: CHEMBL3182300
• Mol file: 79-22-1.mol

Synonyms:methyl chlorocarbonate;methyl chloroformate

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Chemical Property of Methyl chloroformate

Chemical Property:

• Appearance/Colour: clear liquid
• Vapor Pressure: 4.8 psi ( 20 °C)
• Melting Point: -61°C
• Refractive Index: n20/D 1.387(lit.)
• Boiling Point: 71 °C at 760 mmHg
• Flash Point: 7.8 °C
• PSA: 26.30000
• Density: 1.236 g/cm³
• LogP: 0.99160
• Storage Temp.: Store at 0-5°C
• Solubility.: Chloroform, Ethyl Acetate
• Water Solubility.: hydrolysis
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 93.9821570
• Heavy Atom Count: 5
• Complexity: 42.9
• Transport DOT Label: Poison Inhalation Hazard Flammable Liquid Corrosive

Purity/Quality:

Safty Information:

• Pictogram(s): F, T+
• Hazard Codes: F,T+
• Statements: 11-21/22-26-34
• Safety Statements: 14-26-28-36/37/39-45-63-46-28A-39-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Toxic Gases & Vapors -> Acid Halides
• Canonical SMILES: COC(=O)Cl
• Inhalation Risk: A harmful contamination of the air can be reached very quickly on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: Lachrymation. The substance is corrosive to the eyes, skin and respiratory tract. Corrosive on ingestion. Inhalation of the vapour may cause lung oedema.
• Uses: Chloroformic Acid Methyl Ester is used in the synthesis of a new class of potent Cdk4 inhibitors in the treatment of cancer. Also used in the synthesis of Phorboxazole B.

Technology Process of Methyl chloroformate

There total 38 articles about Methyl chloroformate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 68.0%

methanol (67-56-1) + phosgene (75-44-5) → methyl chloroformate (79-22-1)

Guidance literature:

In neat (no solvent, gas phase); 85°C;

DOI:10.1021/ja01152a069

Reference yield:

→ methyl chloroformate (79-22-1) + carbonochloridic acid, butyl ester (592-34-7)

Guidance literature:

Reference yield:

methanol (67-56-1) + bis(trichloromethyl) oxalate (98020-90-7) → Dimethyl oxalate (553-90-2) + methyl chloroformate (79-22-1)

Guidance literature:

upstream raw materials:

methanol

phosgene

methyl 1,1,1-trichloromethyl carbonate

chlorocarbonic acid pentachloroethyl ester

Downstream raw materials:

2-chloroethylcarbamic acid methyl ester

piperidine-1-carboxylic acid methyl ester

β-methoxycarbonyloxy-chalcone

2,2-Dibenzoylessigsaeure-methylester

Refernces

• 1、 Flavell, Robert R.,Liu, Jianbo,Parker, Matthew F. L.,Toste, F. Dean,Wang, Sinan,Wilson, David M.. "Synthesis of N-trifluoromethyl amides from carboxylic acids". supporting information. p. 2245 - 2255. Retrieved 2021/08/12.
• 2、 Liang, Fengying,Suzuki, Yuto,Tsuda, Akihiko,Yanai, Masaki. "Photo-on-Demand Synthesis of Chloroformates with a Chloroform Solution Containing an Alcohol and Its One-Pot Conversion to Carbonates and Carbamates". . . Retrieved 2020/04/21.