2,3,4-Trifluorophenyl isothiocyanate

Base Information

• Chemical Name: 2,3,4-Trifluorophenyl isothiocyanate
• CAS No.: 119474-40-7
• Molecular Formula: C7H2F3NS
• Molecular Weight: 189.161
• Hs Code.: 2930909090
• European Community (EC) Number: 623-344-9
• DSSTox Substance ID: DTXSID10375352
• Nikkaji Number: J1.470.909F
• Mol file: 119474-40-7.mol

Synonyms:2,3,4-Trifluorophenyl isothiocyanate;119474-40-7;1,2,3-trifluoro-4-isothiocyanatobenzene;2,3,4-trifluorophenylisothiocyanate;Benzene, 1,2,3-trifluoro-4-isothiocyanato-;Benzene,1,2,3-trifluoro-4-isothiocyanato-;SCHEMBL3229637;DTXSID10375352;KTNHZGZWGZUKGE-UHFFFAOYSA-N;AKOS000212143;2,3,4-Trifluorophenyl isothiocyanate, 97%;FT-0642917;J-004135

Chemical Property of 2,3,4-Trifluorophenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.0797mmHg at 25°C
• Refractive Index: n20/D 1.577(lit.)
• Boiling Point: 234.7 °C at 760 mmHg
• Flash Point: 95.7 °C
• PSA: 44.45000
• Density: 1.36 g/cm³
• LogP: 2.83820
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 188.98600473
• Heavy Atom Count: 12
• Complexity: 205

Purity/Quality:

99.3% ^*data from raw suppliers

2,3,4-TRIFLUOROPHENYL ISOTHIOCYANATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-27-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1N=C=S)F)F)F

Technology Process of 2,3,4-Trifluorophenyl isothiocyanate

There total 8 articles about 2,3,4-Trifluorophenyl 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: 78.0%

triethylammonium N-(2,3,4-trifluorophenyl)dithiocarbamate (119474-39-4) → 2,3,4-trifluorophenyl isothiocyanate (119474-40-7)

Guidance literature:

With chloroformic acid ethyl ester; triethylamine; In chloroform; at 2 - 6 ℃; for 0.166667h;

DOI:10.1021/jm00070a005

Reference yield:

C7H4F3NS2*C6H12N2 → 2,3,4-trifluorophenyl isothiocyanate (119474-40-7)

Guidance literature:

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

DOI:10.1080/00397911.2013.783600

Reference yield:

C7H3F3NS2(1-)*Na(1+) → 2,3,4-trifluorophenyl isothiocyanate (119474-40-7)

Guidance literature:

With chloroformic acid ethyl ester; In water; at 35 - 40 ℃; for 0.666667h;

DOI:10.1080/00304940009355953

upstream raw materials:

triethylammonium N-(2,3,4-trifluorophenyl)dithiocarbamate

carbon disulfide

2,3,4-trifluoroaniline

thiophosgene

Downstream raw materials:

N-(2,3,4-Trifluorophenyl)-N'-(3,4-difluorophenyl)thiourea

1-(2-hydroxy-1,1-bis-hydroxymethyl-ethyl)-3-(2,3,4-trifluoro-phenyl)-thiourea

N,N'-Di(2,3,4-trifluorophenyl)thiourea

N-(2,3,4-Trifluorophenyl)-N'-(2,4-difluorophenyl)thiourea

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.
• 2、 Xu, Xiaoyong,Qian, Xuhong,Li, Zhong,Song, Gonghua,Chen, Weidong. "Synthesis and fungicidal activity of fluorine-containing phenylimino-thiazolidines derivatives". . p. 1159 - 1162. Retrieved 2007/10/03.