2-{2-[(trifluoromethyl)sulfanyl]phenyl}acetonitrile

• ChemBase ID: 9332
• Molecular Formular: C9H6F3NS
• Molecular Mass: 217.2108496
• Monoisotopic Mass: 217.01730486
• SMILES: c1ccc(c(c1)CC#N)SC(F)(F)F
• Canonical SMILES: N#CCc1ccccc1SC(F)(F)F
• InChI: InChI=1S/C9H6F3NS/c10-9(11,12)14-8-4-2-1-3-7(8)5-6-13/h1-4H,5H2
• InChIKey: IVQSJULZJSTFJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(trifluoromethyl)sulfanyl]phenyl}acetonitrile
• IUPAC Traditional name: 2-{2-[(trifluoromethyl)sulfanyl]phenyl}acetonitrile
• Synonyms: 2-(Trifluoromethylthio)phenylacetonitrile; {2-[(Trifluoromethyl)sulphanyl]phenyl}acetonitrile; 2-(Trifluoromethylthio)phenylacetonitrile 98%

Database IDs

• CAS Number: 237424-20-3; 237424-20-3
• MDL Number: MFCD00236352
• PubChem SID: 160972639
• PubChem CID: 2777903

CALCULATED PROPERTIES

• Acid pKa: 12.131211
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.637669
• LogD (pH = 7.4): 3.6376612
• Log P: 3.637669
• Molar Refractivity: 49.3304 cm^3
• Polarizability: 18.072489 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: TOXIC; Toxic
• TSCA Listed: false