4-(Trifluoromethoxy)phenyl isothiocyanate

Base Information

• Chemical Name: 4-(Trifluoromethoxy)phenyl isothiocyanate
• CAS No.: 64285-95-6
• Molecular Formula: C8H4F3NOS
• Molecular Weight: 219.187
• Hs Code.: 29309090
• European Community (EC) Number: 625-933-6
• DSSTox Substance ID: DTXSID70380482
• Mol file: 64285-95-6.mol

Synonyms:64285-95-6;4-(Trifluoromethoxy)phenyl isothiocyanate;1-isothiocyanato-4-(trifluoromethoxy)benzene;4-(Trifluoromethoxy)phenylisothiocyanate;Benzene, 1-isothiocyanato-4-(trifluoromethoxy)-;MFCD00042412;1-isothiocyanato-4-trifluoromethoxy-benzene;SCHEMBL1020500;DTXSID70380482;BBL100021;CK1144;STL510981;4-trifluoromethoxyphenyl-isothiocyanate;AKOS009031119;4-(trifluoromethoxy)-phenylisothiocyanate;1-isothiocyanato-4-trifluoromethoxybenzene;PS-10270;(4-(trifluoromethoxy)phenyl)isothiocyanate;FT-0616899;FT-0640936;T3341;EN300-14181;4-(Trifluoromethoxy)phenyl isothiocyanate, 97%;A834703;Isothiocyanic Acid 4-(Trifluoromethoxy)phenyl Ester

Chemical Property of 4-(Trifluoromethoxy)phenyl isothiocyanate

Chemical Property:

• Refractive Index: n20/D 1.541(lit.)
• Boiling Point: 231.4 °C at 760 mmHg
• Flash Point: 93.8 °C
• PSA: 53.68000
• Density: 1.31 g/cm³
• LogP: 3.31950
• Storage Temp.: 2-8°C
• Sensitive.: Moisture Sensitive
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 218.99656941
• Heavy Atom Count: 14
• Complexity: 229

Purity/Quality:

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

4-(Trifluoromethoxy)phenyl isothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C,Xi
• Hazard Codes: C,Xi
• Statements: 34
• Safety Statements: 26-27-36/37/39-45-60-23-20

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-(Trifluoromethoxy)phenyl isothiocyanate

There total 5 articles about 4-(Trifluoromethoxy)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: 99.0%

thiophosgene (463-71-8) + 4-(trifluoromethoxy)aniline (461-82-5) → 1-isothiocyanato-4-(trifluoromethoxy)benzene (64285-95-6)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; water; at 23 ℃; for 1h;

DOI:10.1002/anie.202004321

Reference yield: 78.4%

→ 1-isothiocyanato-4-(trifluoromethoxy)benzene (64285-95-6)

Guidance literature:

With bis(trichloromethyl) carbonate; In chloroform; at -5 - 0 ℃; for 1h;

Reference yield:

4-(trifluoromethoxy)aniline (461-82-5) → 1-isothiocyanato-4-(trifluoromethoxy)benzene (64285-95-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 1,4-diaza-bicyclo[2.2.2]octane / toluene

2: benzene-1,3,5-tricarboxylic acid / dichloromethane

With 1,4-diaza-bicyclo[2.2.2]octane; benzene-1,3,5-tricarboxylic acid; In dichloromethane; toluene;

DOI:10.1016/j.bmcl.2012.09.031

upstream raw materials:

thiophosgene

4-(trifluoromethoxy)aniline

di-2-pyridyl thionocarbonate

N,N-Dimethylthiocarbamoyl chloride

Refernces

• 1、 Bouayad-Gervais, Samir,Scattolin, Thomas,Schoenebeck, Franziska. "N-Trifluoromethyl Hydrazines, Indoles and Their Derivatives". supporting information. p. 11908 - 11912. Retrieved 2020/05/18.
• 2、 -. "The structure of the amine-containing thiourea compound and its preparation method and application". Paragraph 0076; 0077; 0078; 0079; 0086. . Retrieved 2017/08/08.