Cas no 189281-95-6 (Benzene,1-isothiocyanato-4-[(trifluoromethyl)thio]-)

Benzene, 1-isothiocyanato-4-[(trifluoromethyl)thio]- is a specialized organic compound with significant applications in chemical synthesis. It features a unique structure with a benzene ring substituted with a trifluoromethylthio group and an isothiocyanato group at the para position. This compound offers high purity and stability, making it an ideal intermediate for the preparation of advanced organic molecules. Its unique properties facilitate reactions in medicinal chemistry and materials science, providing researchers with a valuable tool for drug discovery and material development.
Benzene,1-isothiocyanato-4-[(trifluoromethyl)thio]- structure
189281-95-6 structure
Product Name:Benzene,1-isothiocyanato-4-[(trifluoromethyl)thio]-
CAS No:189281-95-6
MF:C8H4F3NS2
MW:235.249269485474
CID:115596
PubChem ID:4108070
Update Time:2025-10-15

Benzene,1-isothiocyanato-4-[(trifluoromethyl)thio]- Chemical and Physical Properties

Names and Identifiers

    • Benzene,1-isothiocyanato-4-[(trifluoromethyl)thio]-
    • 1-isothiocyanato-4-(trifluoromethylsulfanyl)benzene
    • 1-isothiocyanato-4-[(trifluoromethyl)thio]benzene
    • 4-trifluoromethylthio-phenylisothiocyanate
    • 4-TRIFLUOROMETHYLTHIOPHENYL ISOTHIOCYANA
    • 4-TRIFLUOROMETHYLTHIOPHENYL ISOTHIOCYAN&
    • Benzene, 1-isothiocyanato-4-[(trifluoromethyl)thio]- (9CI)
    • HIQNBABZXGQVFC-UHFFFAOYSA-N
    • 4-(Trifluoromethylthio)phenyl isothiocyanate, 96%
    • Benzene, 1-isothiocyanato-4-[(trifluoromethyl)thio]-
    • DTXSID40399400
    • J-012211
    • 189281-95-6
    • 4-(Trifluoromethylthio)phenyl isothiocyanate
    • SCHEMBL2892281
    • Inchi： 1S/C8H4F3NS2/c9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h1-4H
    • InChI Key： HIQNBABZXGQVFC-UHFFFAOYSA-N
    • SMILES： S(C(F)(F)F)C1C=CC(=CC=1)N=C=S

Computed Properties

  • Exact Mass: 234.97400
  • Monoisotopic Mass: 234.974
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 2
  • Complexity: 227
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: nothing
  • Topological Polar Surface Area: 69.8?2

Experimental Properties

  • Color/Form: liquid
  • Density: 1.34
  • Melting Point: 26-31?°C(lit.)
  • Boiling Point: 221.3°C at 760 mmHg
  • Flash Point: 230?°F
  • Refractive Index: 1.544
  • PSA: 69.75000
  • LogP: 4.03280
  • Solubility: Not determined

Benzene,1-isothiocyanato-4-[(trifluoromethyl)thio]- Security Information

  • Hazardous Material transportation number：UN 1760 8/PG 3
  • WGK Germany：3
  • Hazard Category Code： 34
  • Safety Instruction： S26
  • Hazardous Material Identification： C
  • Risk Phrases：R34
  • Safety Term：S26-27-36/37/39-45

Benzene,1-isothiocyanato-4-[(trifluoromethyl)thio]- Customs Data

  • HS CODE：2930909090
  • Customs Data：

    China Customs Code:

    2930909090

    Overview:

    2930909090. Other organic sulfur compounds. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

Benzene,1-isothiocyanato-4-[(trifluoromethyl)thio]- Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd.
B300087-1g
Benzene,1-isothiocyanato-4-[(trifluoromethyl)thio]-
 189281-95-6 95%
1g
 ￥2883.90 2023-09-04
SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd.
B300087-250mg
Benzene,1-isothiocyanato-4-[(trifluoromethyl)thio]-
 189281-95-6 95%
250mg
 ￥1029.90 2023-09-04

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