Pentafluorobenzyl chloroformate

Base Information

• Chemical Name: Pentafluorobenzyl chloroformate
• CAS No.: 53526-74-2
• Molecular Formula: C8H2 Cl F5 O2
• Molecular Weight: 260.548
• Hs Code.: 2915900090
• DSSTox Substance ID: DTXSID30201740
• Nikkaji Number: J702.443F
• Wikidata: Q83074949
• Mol file: 53526-74-2.mol

Synonyms:pentafluorobenzyl chloroformate;PFBCF ester

Chemical Property of Pentafluorobenzyl chloroformate

Chemical Property:

• Vapor Pressure: 0.426mmHg at 25°C
• Boiling Point: 208.7°Cat760mmHg
• Flash Point: 79.6°C
• PSA: 26.30000
• Density: 1.647g/cm³
• LogP: 3.25750
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 259.9663478
• Heavy Atom Count: 16
• Complexity: 251

Purity/Quality:

98%,99%, ^*data from raw suppliers

2,3,4,5,6-Pentafluorobenzyl chloroformate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,T,C
• Hazard Codes: Xi,T,C
• Statements: 36/37/38
• Safety Statements: 3/7-9-23-36/37/39

MSDS Files:

Useful:

• Canonical SMILES: C(C1=C(C(=C(C(=C1F)F)F)F)F)OC(=O)Cl

Technology Process of Pentafluorobenzyl chloroformate

There total 3 articles about Pentafluorobenzyl 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: 98.0%

→ 2,3,4,5,6-pentafluorobenzyl chloroformate (53526-74-2)

Guidance literature:

With triethylamine; In dichloromethane; at -5 - 10 ℃; for 13h;

Reference yield: 92.0%

bis(trichloromethyl) carbonate (32315-10-9) + (2,3,4,5,6-pentafluorophenyl)methanol (440-60-8) → phosgene (75-44-5) + 2,3,4,5,6-pentafluorobenzyl chloroformate (53526-74-2) + bis(pentafluorobenzyl)carbonate

Guidance literature:

bis(trichloromethyl) carbonate; With pyridine; In pentane; at -15 ℃; for 1h;

(2,3,4,5,6-pentafluorophenyl)methanol; In pentane; at -15 - 0 ℃; for 6h;

DOI:10.1002/hlca.200490034

Reference yield:

phosgene (75-44-5) + (2,3,4,5,6-pentafluorophenyl)methanol (440-60-8) → 2,3,4,5,6-pentafluorobenzyl chloroformate (53526-74-2)

Guidance literature:

In diethyl ether; at 0 ℃; for 2h; Yield given;

DOI:10.1007/BF00978460

upstream raw materials:

phosgene

(2,3,4,5,6-pentafluorophenyl)methanol

bis(trichloromethyl) carbonate

Downstream raw materials:

C₁₃H₁₀F₅NO₄

C₁₃H₉ClF₅NO₃

(2,3,4,5,6-pentafluorobenzyloxycarbonyl)-L-phenylalanyl-L-histidine methyl ester

(2,3,4,5,6-pentafluorobenzyloxycarbonyl)-L-phenylalanyl-L-histdine

Refernces

• 1、 -. "Preparation method of alicyclic and aromatic-aliphatic chloroformate". Paragraph 0062-0063; 0076-0077; 0078-0079. . Retrieved 2017/05/16.
• 2、 Vincenti, Marco,Ghiglione, Nicoletta,Valsania, Maria Carmen,Davit, Patrizia,Richardson, Susan D.. "Synthesis of Highly Fluorinated Chloroformates and Their Use as Derivatizing Agents for Hydrophilic Compounds and Drinking-Water-Disinfection by-Products". . p. 370 - 375. Retrieved 2007/10/03.