3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

• ChemBase ID: 243280
• Molecular Formular: C10H6F3N
• Molecular Mass: 197.1565496
• Monoisotopic Mass: 197.04523386
• SMILES: C(c1ccc(/C=C/C#N)cc1)(F)(F)F
• Canonical SMILES: N#C/C=C/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H6F3N/c11-10(12,13)9-5-3-8(4-6-9)2-1-7-14/h1-6H
• InChIKey: KOVQKDRPQUROPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
• IUPAC Traditional name: 3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
• Synonyms: 3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

Database IDs

• MDL Number: MFCD16083020
• PubChem SID: 164299190
• PubChem CID: 11052575

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2385502
• LogD (pH = 7.4): 3.2385502
• Log P: 3.2385502
• Molar Refractivity: 48.0129 cm^3
• Polarizability: 16.623354 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.992

Product Information

• Purity: 95%