2-(3-formylphenoxy)acetonitrile

• ChemBase ID: 258353
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: N#CCOc1cc(C=O)ccc1
• Canonical SMILES: N#CCOc1cccc(c1)C=O
• InChI: InChI=1S/C9H7NO2/c10-4-5-12-9-3-1-2-8(6-9)7-11/h1-3,6-7H,5H2
• InChIKey: HCIZCBYCDRJBSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-formylphenoxy)acetonitrile
• IUPAC Traditional name: 2-(3-formylphenoxy)acetonitrile
• Synonyms: (3-formylphenoxy)acetonitrile

Database IDs

• MDL Number: MFCD07431451
• PubChem SID: 164314263
• PubChem CID: 4766998

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: 16.432564 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.763

Product Information

• Purity: 95%