2-Fluoro-5-(trifluoromethyl)phenyl isothiocyanate

Base Information

• Chemical Name: 2-Fluoro-5-(trifluoromethyl)phenyl isothiocyanate
• CAS No.: 302912-40-9
• Molecular Formula: C8H3 F4 N S
• Molecular Weight: 221.178
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID90392204
• Mol file: 302912-40-9.mol

Synonyms:2-Fluoro-5-(trifluoromethyl)phenyl isothiocyanate;302912-40-9;1-fluoro-2-isothiocyanato-4-(trifluoromethyl)benzene;C8H3F4NS;2-FLUORO-5-TRIFLUOROMETHYLPHENYL ISOTHI&;SCHEMBL1435223;DTXSID90392204;AKOS012336537;2-fluoro-5-(trifluoromethyl)phenylisothiocyanate;J-017885;2-Fluoro-5-(trifluoromethyl)phenyl isothiocyanate, 97%

Chemical Property of 2-Fluoro-5-(trifluoromethyl)phenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.0857mmHg at 25°C
• Refractive Index: n20/D 1.54(lit.)
• Boiling Point: 202-209 °C(lit.)
• Flash Point: 210 °F
• PSA: 44.45000
• Density: 1.42 g/mL at 25 °C(lit.)
• LogP: 3.57880
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 220.99223292
• Heavy Atom Count: 14
• Complexity: 246

Purity/Quality:

99% ^*data from raw suppliers

2-Fluoro-5-(trifluoromethyl)phenylIsothiocyanate ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)N=C=S)F

Technology Process of 2-Fluoro-5-(trifluoromethyl)phenyl isothiocyanate

There total 1 articles about 2-Fluoro-5-(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: 33.0%

thiophosgene (463-71-8) + 2-fluoro-5-(trifluoromethyl)aniline (535-52-4) → 1-fluoro-2-isothiocyanato-4-(trifluoromethyl)benzene (302912-40-9)

Guidance literature:

With triethylamine; In dichloromethane; at 0 - 20 ℃; for 1h;

Reference yield: 70.0%

1-fluoro-2-isothiocyanato-4-(trifluoromethyl)benzene (302912-40-9) + 9-amino-9-deoxyquinine → C28H28F4N4OS

Guidance literature:

In dichloromethane; at 20 ℃; for 10h;

DOI:10.1002/cjoc.201180413

Reference yield: 43.0%

1-fluoro-2-isothiocyanato-4-(trifluoromethyl)benzene (302912-40-9) + (1s,4s)-4-((5-amino-2-((4-methyltetrahydro-2H-pyran-4-yl)amino)pyrimidin-4-yl)amino)cyclohexane-1-carboxamide → (1s,4s)-4-(8-((2-fluoro-5-(trifluoromethyl)phenyl)amino)-2-((4-methyltetrahydro-2H-pyran-4-yl)amino)-9H-purin-9-yl)cyclohexane-1-carboxamide

Guidance literature:

With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In tetrahydrofuran; N,N-dimethyl-formamide; at 50 ℃; for 4h;

upstream raw materials:

thiophosgene

2-fluoro-5-(trifluoromethyl)aniline

Downstream raw materials:

tert butyl 4-(2-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}-1-methylbenzimidazol-5-yloxy)pyridine-2-carboxylate

Refernces