2-phenoxypropanenitrile

• ChemBase ID: 274474
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: N#CC(Oc1ccccc1)C
• Canonical SMILES: CC(Oc1ccccc1)C#N
• InChI: InChI=1S/C9H9NO/c1-8(7-10)11-9-5-3-2-4-6-9/h2-6,8H,1H3
• InChIKey: MBVIMYRMRHPFKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxypropanenitrile
• IUPAC Traditional name: 2-phenoxypropanenitrile
• Synonyms: 2-phenoxypropanenitrile

Database IDs

• MDL Number: MFCD09906516
• PubChem SID: 164330384
• PubChem CID: 19094436

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9202709
• LogD (pH = 7.4): 1.9202709
• Log P: 1.9202709
• Molar Refractivity: 42.079 cm^3
• Polarizability: 16.368963 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.355

Product Information

• Purity: 95%