3-(4-fluorophenyl)prop-2-enenitrile

• ChemBase ID: 93747
• Molecular Formular: C9H6FN
• Molecular Mass: 147.1490432
• Monoisotopic Mass: 147.04842742
• SMILES: Fc1ccc(cc1)/C=C/C#N
• Canonical SMILES: N#C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C9H6FN/c10-9-5-3-8(4-6-9)2-1-7-11/h1-6H
• InChIKey: WVWTVBZOOBKCKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)prop-2-enenitrile
• IUPAC Traditional name: 3-(4-fluorophenyl)prop-2-enenitrile
• Synonyms: 4-Fluorocinnamonitrile

Database IDs

• CAS Number: 24654-48-6
• MDL Number: MFCD03093768
• PubChem SID: 162080413
• PubChem CID: 5372942

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5034037
• LogD (pH = 7.4): 2.5034037
• Log P: 2.5034037
• Molar Refractivity: 42.2556 cm^3
• Polarizability: 15.175289 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic