2-(Trifluoromethoxy)phenyl isothiocyanate

Base Information

• Chemical Name: 2-(Trifluoromethoxy)phenyl isothiocyanate
• CAS No.: 175205-33-1
• Molecular Formula: C8H4F3NOS
• Molecular Weight: 219.187
• Hs Code.: 2930909090
• European Community (EC) Number: 620-795-3
• DSSTox Substance ID: DTXSID50380480
• Mol file: 175205-33-1.mol

Synonyms:2-(Trifluoromethoxy)phenyl isothiocyanate;175205-33-1;1-isothiocyanato-2-(trifluoromethoxy)benzene;2-(trifluoromethoxy)phenylisothiocyanate;Benzene,1-isothiocyanato-2-(trifluoromethoxy)-;1-isothiocyanato-2-trifluoromethoxy-benzene;Benzene, 1-isothiocyanato-2-(trifluoromethoxy)-;SCHEMBL1967227;DTXSID50380480;MFCD00220860;AKOS005173828;BB 0260323;FT-0608947;1-isothiocyanato-2-(trifluoromethyloxy)benzene;A811936;F0001-0639

Chemical Property of 2-(Trifluoromethoxy)phenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.0754mmHg at 25°C
• Refractive Index: n20/D 1.543(lit.)
• Boiling Point: 235.7 °C at 760 mmHg
• Flash Point: 96.4 °C
• PSA: 53.68000
• Density: 1.31 g/cm³
• LogP: 3.31950
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 218.99656941
• Heavy Atom Count: 14
• Complexity: 237

Purity/Quality:

98%min ^*data from raw suppliers

2-(Trifluoromethoxy)phenylIsothiocyanate ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(Trifluoromethoxy)phenyl isothiocyanate

There total 3 articles about 2-(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:

thiophosgene (463-71-8) + 2-trifluoromethoxy aniline (1535-75-7) → 1-isothiocyanato-2-trifluoromethoxybenzene (175205-33-1)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; for 1h;

DOI:10.1016/j.bmcl.2007.04.099

Reference yield:

2-(trifluoromethyl)benzenamine (88-17-5) → 1-isothiocyanato-2-trifluoromethoxybenzene (175205-33-1)

Guidance literature:

Reference yield:

→ 1-isothiocyanato-2-trifluoromethoxybenzene (175205-33-1)

Guidance literature:

upstream raw materials:

thiophosgene

2-trifluoromethoxy aniline

2-(trifluoromethyl)benzenamine

Downstream raw materials:

(4,7-dihydro-1-thia-4,5-diazacyclopenta[a]pentalen-6-yl)(2-trifluoromethoxyphenyl)amine

N-[4'-Methyl-2-(2-trifluoromethoxy-phenylamino)-[4,5']bithiazolyl-2'-yl]-acetamide.HCl

(2',4'-Dimethyl-[4,5']bithiazolyl-2-yl)-(2-trifluoromethoxy-phenyl)-amine

N-<2-(trifluoromethoxy)phenyl>thiourea

Refernces

• 1、 -. "TRICYCLIC INHIBITORS OF PRO-MATRIX METALLOPROTEINASE ACTIVATION". Page/Page column 55; 56. . Retrieved 2012/06/01.