3-(benzyloxy)propanenitrile

• ChemBase ID: 258533
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: N#CCCOCc1ccccc1
• Canonical SMILES: N#CCCOCc1ccccc1
• InChI: InChI=1S/C10H11NO/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6H,4,8-9H2
• InChIKey: IOFHIWGGQITXMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)propanenitrile
• IUPAC Traditional name: 3-(benzyloxy)propanenitrile
• Synonyms: 3-(benzyloxy)propanenitrile

Database IDs

• CAS Number: 6328-48-9
• MDL Number: MFCD00035701
• PubChem SID: 164314443
• PubChem CID: 80620

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6219674
• LogD (pH = 7.4): 1.6219674
• Log P: 1.6219674
• Molar Refractivity: 47.3884 cm^3
• Polarizability: 18.22395 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.495

Product Information

• Purity: 95%