4-(Trifluoromethylthio)phenyl isothiocyanate

Base Information

• Chemical Name: 4-(Trifluoromethylthio)phenyl isothiocyanate
• CAS No.: 189281-95-6
• Molecular Formula: C8H4 F3 N S2
• Molecular Weight: 235.254
• Hs Code.: 2930909090
• European Community (EC) Number: 621-928-8
• DSSTox Substance ID: DTXSID40399400
• Mol file: 189281-95-6.mol

Synonyms:4-(Trifluoromethylthio)phenyl isothiocyanate;189281-95-6;1-isothiocyanato-4-(trifluoromethylsulfanyl)benzene;4-TRIFLUOROMETHYLTHIOPHENYL ISOTHIOCYAN&;Benzene, 1-isothiocyanato-4-[(trifluoromethyl)thio]-;SCHEMBL2892281;DTXSID40399400;HIQNBABZXGQVFC-UHFFFAOYSA-N;4-(Trifluoromethylthio)phenyl isothiocyanate, 96%;J-012211;1-ISOTHIOCYANATO-4-[(TRIFLUOROMETHYL)SULFANYL]BENZENE

Chemical Property of 4-(Trifluoromethylthio)phenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.16mmHg at 25°C
• Melting Point: 26-31 °C(lit.)
• Refractive Index: 1.544
• Boiling Point: 221.3°C at 760 mmHg
• Flash Point: 230 °F
• PSA: 69.75000
• Density: 1.34g/cm³
• LogP: 4.03280
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 234.97372597
• Heavy Atom Count: 14
• Complexity: 227

Purity/Quality:

98% ^*data from raw suppliers

4-(TRIFLUOROMETHYLTHIO)PHENYL ISOTHIOCYANATE 95.00% ^*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

Useful:

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

Technology Process of 4-(Trifluoromethylthio)phenyl isothiocyanate

There total 1 articles about 4-(Trifluoromethylthio)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%

→ 1-isothiocyanato-4-[(trifluoromethyl)sulfanyl]benzene (189281-95-6)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; water; at 5 - 20 ℃; for 0.5h;

Reference yield: 91.0%

1-isothiocyanato-4-[(trifluoromethyl)sulfanyl]benzene (189281-95-6) + ethanolamine (141-43-5) → N-(2-hydroxyethyl)-N'-{4-[(trifluoromethyl)thio]phenyl}thiourea (955362-44-4)

Guidance literature:

In ethyl acetate; at 25 ℃;

Reference yield: 40.8%

1-isothiocyanato-4-[(trifluoromethyl)sulfanyl]benzene (189281-95-6) + (±) 4-bromo-N1-[(cis)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine → (±)5-bromo-N-{4-[(trifluoromethyl)sulfanyl]phenyl}-1-[(cis)-3,3,5-trimethylcyclohexyl]-1H-benzimidazol-2-amine

Guidance literature:

With diisopropyl-carbodiimide; In tetrahydrofuran; at 70 ℃; for 2h;

Downstream raw materials:

N-(2-hydroxyethyl)-N'-{4-[(trifluoromethyl)thio]phenyl}thiourea

Refernces