3-phenylbut-2-enenitrile

• ChemBase ID: 247949
• Molecular Formular: C10H9N
• Molecular Mass: 143.18516
• Monoisotopic Mass: 143.07349929
• SMILES: N#C/C=C(/c1ccccc1)\C
• Canonical SMILES: N#C/C=C(/c1ccccc1)\C
• InChI: InChI=1S/C10H9N/c1-9(7-8-11)10-5-3-2-4-6-10/h2-7H,1H3
• InChIKey: TZRCAFZIOSMMHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylbut-2-enenitrile
• IUPAC Traditional name: 3-phenylbut-2-enenitrile
• Synonyms: 3-phenylbut-2-enenitrile

Database IDs

• MDL Number: MFCD16082985
• PubChem SID: 164303859
• PubChem CID: 5382527

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6600964
• LogD (pH = 7.4): 2.6600964
• Log P: 2.6600964
• Molar Refractivity: 46.3212 cm^3
• Polarizability: 17.406363 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.508

Product Information

• Purity: 95%