({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)carbonitrile

• ChemBase ID: 52553
• Molecular Formular: C9H6F3NS
• Molecular Mass: 217.2108496
• Monoisotopic Mass: 217.01730486
• SMILES: C(c1cc(ccc1)C(F)(F)F)SC#N
• Canonical SMILES: N#CSCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H6F3NS/c10-9(11,12)8-3-1-2-7(4-8)5-14-6-13/h1-4H,5H2
• InChIKey: JHTBLMZEALXNCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)carbonitrile
• IUPAC Traditional name: {[3-(trifluoromethyl)phenyl]methyl}sulfanylcarbonitrile
• Synonyms: 3-(Trifluoromethyl)benzyl thiocyanate

Database IDs

• MDL Number: MFCD09025724
• PubChem SID: 162057316
• PubChem CID: 13975636

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3913057
• LogD (pH = 7.4): 3.3913057
• Log P: 3.3913057
• Molar Refractivity: 50.6337 cm^3
• Polarizability: 18.099245 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%