4-(cyanomethoxy)benzonitrile

• ChemBase ID: 237931
• Molecular Formular: C9H6N2O
• Molecular Mass: 158.15674
• Monoisotopic Mass: 158.04801282
• SMILES: N#Cc1ccc(cc1)OCC#N
• Canonical SMILES: N#CCOc1ccc(cc1)C#N
• InChI: InChI=1S/C9H6N2O/c10-5-6-12-9-3-1-8(7-11)2-4-9/h1-4H,6H2
• InChIKey: QOWBBBGCACYSHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyanomethoxy)benzonitrile
• IUPAC Traditional name: 4-(cyanomethoxy)benzonitrile
• Synonyms: 4-(cyanomethoxy)benzonitrile

Database IDs

• MDL Number: MFCD09940992
• PubChem SID: 164293841
• PubChem CID: 20529061

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2076029
• LogD (pH = 7.4): 1.2076029
• Log P: 1.2076029
• Molar Refractivity: 43.3067 cm^3
• Polarizability: 16.360806 Å^3
• Polar Surface Area: 56.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.804

Product Information

• Purity: 95%