2-(2-formylphenoxy)acetonitrile

• ChemBase ID: 233128
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: N#CCOc1c(C=O)cccc1
• Canonical SMILES: N#CCOc1ccccc1C=O
• InChI: InChI=1S/C9H7NO2/c10-5-6-12-9-4-2-1-3-8(9)7-11/h1-4,7H,6H2
• InChIKey: YHZIVCGNCKDLCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-formylphenoxy)acetonitrile
• IUPAC Traditional name: 2-(2-formylphenoxy)acetonitrile
• Synonyms: (2-formylphenoxy)acetonitrile

Database IDs

• CAS Number: 125418-83-9
• MDL Number: MFCD01157218
• PubChem SID: 164289038
• PubChem CID: 3863749

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0640091
• LogD (pH = 7.4): 1.0640091
• Log P: 1.0640091
• Molar Refractivity: 44.1691 cm^3
• Polarizability: 16.434465 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 0.763

Product Information

• Purity: 95%