3-(TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE

Base Information

• Chemical Name: 3-(TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE
• CAS No.: 1840-19-3
• Molecular Formula: C8H4F3NS
• Molecular Weight: 203.188
• Hs Code.: 29309090
• Mol file: 1840-19-3.mol

Synonyms:Isothiocyanicacid, a,a,a-trifluoro-m-tolyl ester (7CI,8CI);1-Isothiocyanato-3-(trifluoromethyl)benzene;3-(Trifluoromethyl)phenylisothiocyanate;m-(Trifluoromethyl)phenyl isothiocyanate;m-Trifluoromethylphenol isothiocyanate;

Chemical Property of 3-(TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE

Chemical Property:

• Appearance/Colour: clear yellow to orange liquid
• Vapor Pressure: 0.331mmHg at 25°C
• Melting Point: 206-208 °C
• Refractive Index: 1.555-1.557
• Boiling Point: 206.999 °C at 760 mmHg
• Flash Point: 95 °C
• PSA: 44.45000
• Density: 1.268 g/cm³
• LogP: 3.43970
• Sensitive.: Moisture Sensitive
• Water Solubility.: Hydrolyzes in water.

Purity/Quality:

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

3-(Trifluoromethyl)phenyl Isothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi,T,C
• Hazard Codes: Xn,Xi,T,C
• Statements: 36/37/38-20/21/22-36/37-34
• Safety Statements: 36/37/39-26-45-28-27

MSDS Files:

SDS file from LookChem

Useful:

• Uses: Used as pharamaceutical intermediate.

Technology Process of 3-(TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE

There total 12 articles about 3-(TRIFLUOROMETHYL)PHENYL 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: 96.0%

thiophosgene (463-71-8) + 3-trifluoromethylaniline (98-16-8) → 1-isothiocyanato-3-trifluoromethyl-benzene (1840-19-3)

Guidance literature:

With sodium hydrogencarbonate; In water; at 0 - 20 ℃; for 24h; Inert atmosphere;

DOI:10.1016/j.ejmech.2016.04.052

Reference yield: 85.0%

3-trifluoromethylaniline (98-16-8) + N,N-Dimethylthiocarbamoyl chloride (16420-13-6) → 1-isothiocyanato-3-trifluoromethyl-benzene (1840-19-3)

Guidance literature:

In toluene; for 5h; Reflux;

DOI:10.1016/j.bmc.2019.06.032

Reference yield: 74.3%

carbon disulfide (75-15-0,12122-00-8) + 3-trifluoromethylaniline (98-16-8) → 1-isothiocyanato-3-trifluoromethyl-benzene (1840-19-3)

Guidance literature:

carbon disulfide; 3-trifluoromethylaniline; With 1,4-diaza-bicyclo[2.2.2]octane; In toluene; at 20 ℃; for 8h;

With bis(trichloromethyl) carbonate; In dichloromethane; at -5 ℃; Reflux;

DOI:10.1016/j.bmc.2012.03.018

upstream raw materials:

3-trifluoromethylphenylthiourea

3-trifluoromethylaniline

chlorothio-trichloro-methane

carbon disulfide

Downstream raw materials:

N-(3-Trifluormethyl-phenyl)-thiourethan

1-(3-Trifluormethyl-phenyl)-dithiobiuret

1-(3-Trifluormethyl-phenyl)-4-S-methyl-4-isothiobiuret

1-Guanyl-4-<3-trifluormethyl-phenyl>-thiosemicarbazid

Refernces

• 1、 -. "4-PHENYL-N-(PHENYL)THIAZOL-2-AMINE DERIVATIVES AND RELATED COMPOUNDS AS ARYL HYDROCARBON RECEPTOR (AHR) AGONISTS FOR THE TREATMENT OF E.G. ANGIOGENESIS IMPLICATED OR INFLAMMATORY DISORDERS". Paragraph 00221; 00291. . Retrieved 2021/06/26.
• 2、 Chen, Yun,Deng, Xianming,He, Hongbin,Hu, Zhiyu,Huang, Huiying,Jiang, Hua,Li, Li,Xu, Qingyan,Zhou, Rongbin. "Discovery and optimization of 4-oxo-2-thioxo-thiazolidinones as NOD-like receptor (NLR) family, pyrin domain-containing protein 3 (NLRP3) inhibitors". supporting information. . Retrieved 2020/02/15.