2,3-Difluorophenyl isothiocyanate

Base Information

• Chemical Name: 2,3-Difluorophenyl isothiocyanate
• CAS No.: 363179-57-1
• Molecular Formula: C7H3F2NS
• Molecular Weight: 171.17
• Hs Code.: 2930909090
• European Community (EC) Number: 671-348-4
• DSSTox Substance ID: DTXSID40374277
• Nikkaji Number: J2.879.713C
• Mol file: 363179-57-1.mol

Synonyms:2,3-Difluorophenyl isothiocyanate;363179-57-1;1,2-difluoro-3-isothiocyanatobenzene;2,3-difluorophenylisothiocyanate;1,2-Difluoro-3-isothiocyanato-benzene;difluorophenyl-isothiocyanate;SCHEMBL2768046;DTXSID40374277;LXZMTMXKVJBKNI-UHFFFAOYSA-N;CK2529;MFCD03093816;AKOS010310239;AS-45921;EN300-116398;A823199

Chemical Property of 2,3-Difluorophenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.0853mmHg at 25°C
• Refractive Index: 1.536
• Boiling Point: 233.4 °C at 760 mmHg
• Flash Point: 95 °C
• PSA: 44.45000
• Density: 1.26 g/cm³
• LogP: 2.69910
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 170.99542660
• Heavy Atom Count: 11
• Complexity: 179

Purity/Quality:

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

2,3-Difluorophenylisothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1)F)F)N=C=S

Technology Process of 2,3-Difluorophenyl isothiocyanate

There total 4 articles about 2,3-Difluorophenyl isothiocyanate 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%

thiophosgene (463-71-8) + 2,3-difluoroanilline (4519-40-8) → 1,2-difluoro-3-isothiocyanatobenzene (363179-57-1)

Guidance literature:

With triethylamine; In toluene;

Reference yield:

C7H5F2NS2*C6H12N2 → 1,2-difluoro-3-isothiocyanatobenzene (363179-57-1)

Guidance literature:

With bis(trichloromethyl) carbonate; In chloroform; at 0 - 20 ℃; for 4.5h;

DOI:10.1080/00397911.2013.783600

Reference yield:

2,3-difluoroanilline (4519-40-8) → 1,2-difluoro-3-isothiocyanatobenzene (363179-57-1)

Guidance literature:

Multi-step reaction with 2 steps

1: acetone / 20 °C

2: bis(trichloromethyl) carbonate / chloroform / 4.5 h / 0 - 20 °C

With bis(trichloromethyl) carbonate; In chloroform; acetone;

DOI:10.1080/00397911.2013.783600

upstream raw materials:

thiophosgene

2,3-difluoroanilline

N,N-Dimethylthiocarbamoyl chloride

Downstream raw materials:

4-({2-[(2,3-difluorophenyl)amino]-1-methyl-1H-benzimidazol-5-yl}oxy)-N-methylpyridine-2-carboxamide

Refernces

• 1、 Liu, Pengfei,Li, Chunyan,Zhang, Jingwei,Xu, Xiaoyong. "Facile and versatile synthesis of alkyl and aryl isothiocyanates by using triphosgene and cosolvent". . p. 3342 - 3351. Retrieved 2013/10/01.