3-phenylbutanenitrile

• ChemBase ID: 248016
• Molecular Formular: C10H11N
• Molecular Mass: 145.20104
• Monoisotopic Mass: 145.08914936
• SMILES: N#CCC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)CC#N
• InChI: InChI=1S/C10H11N/c1-9(7-8-11)10-5-3-2-4-6-10/h2-6,9H,7H2,1H3
• InChIKey: JBDOBSSRYFZPAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylbutanenitrile
• IUPAC Traditional name: 3-phenylbutanenitrile
• Synonyms: 3-phenylbutanenitrile

Database IDs

• MDL Number: MFCD19300928
• PubChem SID: 164303926
• PubChem CID: 11263561

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4005308
• LogD (pH = 7.4): 2.4005308
• Log P: 2.4005308
• Molar Refractivity: 45.4945 cm^3
• Polarizability: 17.562984 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.102

Product Information

• Purity: 95%