2-chloro-1-isothiocyanato-4-(trifluoromethyl)benzene

• ChemBase ID: 100500
• Molecular Formular: C8H3ClF3NS
• Molecular Mass: 237.6293296
• Monoisotopic Mass: 236.96268244
• SMILES: Clc1c(ccc(c1)C(F)(F)F)N=C=S
• Canonical SMILES: S=C=Nc1ccc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H3ClF3NS/c9-6-3-5(8(10,11)12)1-2-7(6)13-4-14/h1-3H
• InChIKey: AZNMQMFLAAJBBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-isothiocyanato-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-chloro-1-isothiocyanato-4-(trifluoromethyl)benzene
• Synonyms: 2-Chloro-4-(trifluoromethyl)phenyl isothiocyanate 97%

Database IDs

• CAS Number: 175205-38-6
• MDL Number: MFCD00277683
• PubChem SID: 162086624
• PubChem CID: 2736688

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.476964
• LogD (pH = 7.4): 4.476964
• Log P: 4.476964
• Molar Refractivity: 53.8994 cm^3
• Polarizability: 19.111404 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Stench