2-{3-[(trifluoromethyl)sulfanyl]phenyl}acetonitrile

• ChemBase ID: 9333
• Molecular Formular: C9H6F3NS
• Molecular Mass: 217.2108496
• Monoisotopic Mass: 217.01730486
• SMILES: c1cc(cc(c1)CC#N)SC(F)(F)F
• Canonical SMILES: N#CCc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C9H6F3NS/c10-9(11,12)14-8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2
• InChIKey: KAWIEADJQRWSEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(trifluoromethyl)sulfanyl]phenyl}acetonitrile
• IUPAC Traditional name: 2-{3-[(trifluoromethyl)sulfanyl]phenyl}acetonitrile
• Synonyms: 3-(Trifluoromethylthio)phenylacetonitrile; 3-(Trifluoromethylthio)phenylacetonitrile 98%

Database IDs

• CAS Number: 82174-09-2
• MDL Number: MFCD00236353
• PubChem SID: 160972640
• PubChem CID: 2777904

CALCULATED PROPERTIES

• Acid pKa: 13.59214
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.637669
• LogD (pH = 7.4): 3.6376688
• Log P: 3.637669
• Molar Refractivity: 49.3304 cm^3
• Polarizability: 18.07149 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