Hexyl chloroformate

Base Information

• Chemical Name: Hexyl chloroformate
• CAS No.: 6092-54-2
• Molecular Formula: C7H13ClO2
• Molecular Weight: 164.632
• Hs Code.: 29159000
• European Community (EC) Number: 228-036-4
• UNII: MU6004C2Z3
• DSSTox Substance ID: DTXSID1064110
• Nikkaji Number: J151.122J
• Wikidata: Q27284228
• Mol file: 6092-54-2.mol

Synonyms:hexyl chloroformate;hexylchloroformate

Chemical Property of Hexyl chloroformate

Chemical Property:

• Appearance/Colour: Clear colorless liquid
• Vapor Pressure: 0.637mmHg at 25°C
• Refractive Index: n20/D 1.424(lit.)
• Boiling Point: 187.2 °C at 760 mmHg
• Flash Point: 56.3 °C
• PSA: 26.30000
• Density: 1.035g/cm³
• LogP: 2.94210
• Storage Temp.: 2-8°C
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 164.0604073
• Heavy Atom Count: 10
• Complexity: 93.6

Purity/Quality:

99% ^*data from raw suppliers

Hexyl Chloroformate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 23/24/25-34
• Safety Statements: 26-27-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Toxic Gases & Vapors -> Acid Halides
• Canonical SMILES: CCCCCCOC(=O)Cl
• Uses: Hexyl chloroformate has been used as derivatization reagent in: determination of sarcosine and N-ethylglycine in urine and urinary sediments by solid-phase micro extraction and fast GC-MS analysis determination of benzoylecgonine in urine by GC-quadrupole ion trap mass spectrometry Hexyl chloroformate has been used as derivatization reagent in:determination of sarcosine and N-ethylglycine in urine and urinary sediments by solid-phase micro extraction and fast GC-MS analysisdetermination of benzoylecgonine in urine by GC-quadrupole ion trap mass spectrometry

Technology Process of Hexyl chloroformate

There total 7 articles about Hexyl 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: 83.0%

bis(trichloromethyl) carbonate (32315-10-9) + hexan-1-ol (111-27-3) → n-hexyl chloroformate (6092-54-2)

Guidance literature:

bis(trichloromethyl) carbonate; With potassium carbonate; N,N-dimethyl-formamide; In toluene; at 0 ℃; for 0.5h; Inert atmosphere;

hexan-1-ol; In toluene; at 0 - 20 ℃; for 12h; Inert atmosphere;

DOI:10.1021/acs.jmedchem.0c00271

Reference yield:

phosgene (75-44-5) + hexan-1-ol (111-27-3) → n-hexyl chloroformate (6092-54-2)

Guidance literature:

Reference yield:

hexan-1-ol (111-27-3) + trichloromethyl chloroformate (503-38-8) → n-hexyl chloroformate (6092-54-2)

Guidance literature:

With pyrographite; In tetrahydrofuran; at 20 ℃; for 1h;

DOI:10.1002/jccs.200000033

upstream raw materials:

phosgene

hexan-1-ol

trichloromethyl chloroformate

bis(trichloromethyl) carbonate

Downstream raw materials:

hexyl N-phenyl-carbamate

(2-hydroxy-phenyl)-carbamic acid hexyl ester

C₂₁H₂₇NO₃

N-Hexyloxycarbonyl-

Refernces

• 1、 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". supporting information. . Retrieved 2020/04/21.
• 2、 Romano, Beatriz,Plano, Daniel,Encío, Ignacio,Palop, Juan Antonio,Sanmartín, Carmen. "In vitro radical scavenging and cytotoxic activities of novel hybrid selenocarbamates". . p. 1716 - 1727. Retrieved 2015/03/30.