2-[(trifluoromethyl)sulfanyl]benzonitrile

• ChemBase ID: 98223
• Molecular Formular: C8H4F3NS
• Molecular Mass: 203.1842696
• Monoisotopic Mass: 203.00165479
• SMILES: S(c1c(cccc1)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1ccccc1SC(F)(F)F
• InChI: InChI=1S/C8H4F3NS/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H
• InChIKey: BPTLNXHUCSAMJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(trifluoromethyl)sulfanyl]benzonitrile
• IUPAC Traditional name: 2-[(trifluoromethyl)sulfanyl]benzonitrile
• Synonyms: 2-Cyanophenyl trifluoromethyl sulphide; 2-(Trifluoromethylthio)benzonitrile 98%

Database IDs

• CAS Number: 37526-65-1
• MDL Number: MFCD00236338
• PubChem SID: 162084675
• PubChem CID: 2777863

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7980683
• LogD (pH = 7.4): 3.7980683
• Log P: 3.7980683
• Molar Refractivity: 44.7651 cm^3
• Polarizability: 16.411512 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Stench