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

• ChemBase ID: 52552
• Molecular Formular: C9H6F3NS
• Molecular Mass: 217.2108496
• Monoisotopic Mass: 217.01730486
• SMILES: C(c1c(cccc1)C(F)(F)F)SC#N
• Canonical SMILES: N#CSCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C9H6F3NS/c10-9(11,12)8-4-2-1-3-7(8)5-14-6-13/h1-4H,5H2
• InChIKey: OWGVRVDCRDRETJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[2-(trifluoromethyl)phenyl]methyl}sulfanyl)carbonitrile
• IUPAC Traditional name: {[2-(trifluoromethyl)phenyl]methyl}sulfanylcarbonitrile
• Synonyms: 2-(Trifluoromethyl)benzyl thiocyanate

Database IDs

• MDL Number: MFCD09025723
• PubChem SID: 162057315
• PubChem CID: 45040730

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: 18.099257 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%