2-(benzyloxy)propanenitrile

• ChemBase ID: 283084
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: N#CC(OCc1ccccc1)C
• Canonical SMILES: CC(C#N)OCc1ccccc1
• InChI: InChI=1S/C10H11NO/c1-9(7-11)12-8-10-5-3-2-4-6-10/h2-6,9H,8H2,1H3
• InChIKey: WMTDTLARWPQXKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)propanenitrile
• IUPAC Traditional name: 2-(benzyloxy)propanenitrile
• Synonyms: 2-(benzyloxy)propanenitrile

Database IDs

• MDL Number: MFCD16079399
• PubChem SID: 180668615
• PubChem CID: 12548650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.953719
• LogD (pH = 7.4): 1.953719
• Log P: 1.953719
• Molar Refractivity: 47.1829 cm^3
• Polarizability: 18.223942 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.346

Product Information

• Purity: 95%