3-(1-phenylethoxy)propanenitrile

• ChemBase ID: 258388
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: N#CCCOC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)OCCC#N
• InChI: InChI=1S/C11H13NO/c1-10(13-9-5-8-12)11-6-3-2-4-7-11/h2-4,6-7,10H,5,9H2,1H3
• InChIKey: QYJCIHIXJNJCAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-phenylethoxy)propanenitrile
• IUPAC Traditional name: 3-(1-phenylethoxy)propanenitrile
• Synonyms: 3-(1-phenylethoxy)propanenitrile

Database IDs

• MDL Number: MFCD09930673
• PubChem SID: 164314298
• PubChem CID: 24692348

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0385425
• LogD (pH = 7.4): 2.0385425
• Log P: 2.0385425
• Molar Refractivity: 51.8072 cm^3
• Polarizability: 20.067574 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.804

Product Information

• Purity: 95%