4-Chloro-3-(trifluoromethyl)phenyl isothiocyanate

Base Information

• Chemical Name: 4-Chloro-3-(trifluoromethyl)phenyl isothiocyanate
• CAS No.: 23163-86-2
• Molecular Formula: C8H3 Cl F3 N S
• Molecular Weight: 237.633
• Hs Code.: 29309090
• European Community (EC) Number: 624-319-5
• DSSTox Substance ID: DTXSID30334229
• Nikkaji Number: J2.994.017G
• Mol file: 23163-86-2.mol

Synonyms:23163-86-2;4-Chloro-3-(trifluoromethyl)phenyl isothiocyanate;1-Chloro-4-isothiocyanato-2-(trifluoromethyl)benzene;4-chloro-3-(trifluoromethyl)phenylisothiocyanate;Benzene, 1-chloro-4-isothiocyanato-2-(trifluoromethyl)-;4-Chloro-3-trifluoromethylphenyl isothiocyanate;1-chloro-4-isothiocyanato-2-trifluoromethyl-benzene;SCHEMBL881834;DTXSID30334229;MFCD00041090;AKOS003355346;PS-10274;FT-0618055;4-chloro-3-trifluoromethylphenylisothiocyanate;4-chloro-3 -trifluoromethylphenylisothiocyanate;4-chloro-3-trifluoromethyl-phenylisothiocyanate;4-chloro-3-trifluoromethylphenyl-isothiocyanate;1-chloro-4-isothiocyanato-2-trifluoromethylbenzene;3-(Trifluoromethyl)-4-chlorophenyl isothiocyanate;4-Chloro-3-(trifluoromethyl)-phenylisothiocyanate;A816602;EN300-24513859;J-015018;1-Chloro-4-isothiocyanato-2-(trifluoromethyl)benzene #;4-Chloro-3-(trifluoromethyl)phenyl isothiocyanate, 97%

Chemical Property of 4-Chloro-3-(trifluoromethyl)phenyl isothiocyanate

Chemical Property:

• Melting Point: 34 °C
• Refractive Index: n20/D 1.5905(lit.)
• Boiling Point: 248-251 °C(lit.)
• Flash Point: 117.2°C
• PSA: 44.45000
• Density: 1.4g/cm³
• LogP: 4.09310
• Storage Temp.: Keep Cold
• Sensitive.: Stench
• XLogP3: 5.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 236.9626825
• Heavy Atom Count: 14
• Complexity: 250

Purity/Quality:

99% ^*data from raw suppliers

4-Chloro-3-(trifluoromethyl)phenyl isothiocyanate 99% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C,T
• 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)C(F)(F)F)Cl

Technology Process of 4-Chloro-3-(trifluoromethyl)phenyl isothiocyanate

There total 5 articles about 4-Chloro-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: 81.0%

carbon disulfide (75-15-0,12122-00-8) + 4-chloro-3-trifluoromethyl-aniline (320-51-4) → 1-chloro-4-isothiocyanato-2-(trifluoromethyl)benzene (23163-86-2)

Guidance literature:

carbon disulfide; 4-chloro-3-trifluoromethyl-aniline; 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

Reference yield: 70.0%

thiophosgene (463-71-8) + 4-chloro-3-trifluoromethyl-aniline (320-51-4) → 1-chloro-4-isothiocyanato-2-(trifluoromethyl)benzene (23163-86-2)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; water; at 0 - 20 ℃; for 1.5h;

DOI:10.1016/j.tetlet.2010.05.027

Reference yield:

3-trifluoromethyl-4-chlorophenyldithiocarbamic acid (56356-99-1) → 1-chloro-4-isothiocyanato-2-(trifluoromethyl)benzene (23163-86-2)

Guidance literature:

With benzene-1,3,5-tricarboxylic acid; In dichloromethane;

DOI:10.1016/j.bmcl.2012.09.031

upstream raw materials:

thiophosgene

4-chloro-3-trifluoromethyl-aniline

1,1'-Thiocarbonyldiimidazole

carbon disulfide

Downstream raw materials:

(4-chloro-3-trifluoromethyl-phenyl)-thiourea

tert-butyl4-(2-{[4-chloro-3-(trifluoromethyl)phenyl]amino}-1-methylbenzimidazol-5-yloxy)pyridine-2-carboxylate

1-[4-(6-phenyl-3-pyridazylthio)phenyl]-3-(4-chloro-3-trifluoromethylphenyl)thiourea

4-[5-(4-chloro-3-trifluoromethyl-phenylamino)-4H-[1,2,4]triazol-3-yl]-phenol

Refernces

• 1、 Sun, Shaofeng,Zhang, Jingwen,Wang, Ningning,Kong, Xiangkai,Fu, Fenghua,Wang, Hongbo,Yao, Jianwen. "Design and discovery of quinazoline- and thiourea-containing sorafenib analogs as EGFR and VEGFR-2 dual TK inhibitors". . . Retrieved 2018/01/03.
• 2、 Chen, Yin,Zheng, Yaxin,Jiang, Qinglin,Qin, Feifei,Zhang, Yonghui,Fu, Leilei,He, Gu. "Integrated bioinformatics, computational and experimental methods to discover novel Raf/extracellular-signal regulated kinase (ERK) dual inhibitors against breast cancer cells". . p. 997 - 1011. Retrieved 2017/02/18.