Propyl chloroformate

Base Information

• Chemical Name: Propyl chloroformate
• CAS No.: 109-61-5
• Molecular Formula: C4H7ClO2
• Molecular Weight: 122.551
• Hs Code.: 2915900090
• European Community (EC) Number: 203-687-7
• ICSC Number: 1595
• UN Number: 2740
• UNII: A5Y2T003JU
• DSSTox Substance ID: DTXSID3042342
• Nikkaji Number: J34.719A
• Wikidata: Q27273666
• Mol file: 109-61-5.mol

Synonyms:propyl chloroformate

Chemical Property of Propyl chloroformate

Chemical Property:

• Appearance/Colour: colorless liquid
• Vapor Pressure: 18.4mmHg at 25°C
• Melting Point: <-70oC
• Refractive Index: n20/D 1.404(lit.)
• Boiling Point: 116.2 °C at 760 mmHg
• Flash Point: 29.1 °C
• PSA: 26.30000
• Density: 1.119 g/cm³
• LogP: 1.77180
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 122.0134572
• Heavy Atom Count: 7
• Complexity: 62.7
• Transport DOT Label: Poison Inhalation Hazard Flammable Liquid Corrosive

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T:Toxic
• Statements: R10:; R23:; R34:
• Safety Statements: S26:; S36:; S45:

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Toxic Gases & Vapors -> Acid Halides
• Canonical SMILES: CCCOC(=O)Cl
• Inhalation Risk: A harmful contamination of the air will be reached very quickly on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance is corrosive to the eyes, skin and respiratory tract. Corrosive on ingestion. Inhalation of the vapour may cause lung oedema. The effects may be delayed.

Technology Process of Propyl chloroformate

There total 7 articles about Propyl 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: 71.0%

propan-1-ol (71-23-8) + phosgene (75-44-5) → propoxycarbonyl chloride (109-61-5)

Guidance literature:

In neat (no solvent, gas phase); 165°C;

DOI:10.1021/ja01152a069

Reference yield:

propan-1-ol (71-23-8) + bis(trichloromethyl) carbonate (32315-10-9) → propoxycarbonyl chloride (109-61-5)

Guidance literature:

With triethylamine; In tetrahydrofuran; at 0 - 20 ℃; for 0.5h;

Reference yield:

propan-1-ol (71-23-8) + chloroform (67-66-3,8013-54-5) → propoxycarbonyl chloride (109-61-5)

Guidance literature:

With oxygen; at 30 ℃; for 3h; Irradiation;

DOI:10.1021/acs.orglett.0c01013

upstream raw materials:

propan-1-ol

phosgene

bis(trichloromethyl) carbonate

trichloromethyl chloroformate

Downstream raw materials:

Benzoyl-phenyl-carbamic acid propyl ester

C₁₁H₁₅N₃O₅S

C₁₃H₁₉N₃O₅S

N-Carbo-propoxy-

Refernces

• 1、 -. "Method for preparing aliphatic (cycloaliphatic) ester compound". Paragraph 0049. . Retrieved 2017/01/02.
• 2、 -. "NOVEL VINBLASTINE DERIVATIVES, THEIR PREPARATION, USE AND PHARMACEUTICAL COMPOSITIONS COMPRISING THE SAID DERIVATIVES". Page/Page column 39. . Retrieved 2009/12/05.