2-(4-formylphenoxy)acetonitrile

• ChemBase ID: 42408
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1(ccc(cc1)OCC#N)C=O
• Canonical SMILES: O=Cc1ccc(cc1)OCC#N
• InChI: InChI=1S/C9H7NO2/c10-5-6-12-9-3-1-8(7-11)2-4-9/h1-4,7H,6H2
• InChIKey: RHOUEVUVWQOUMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formylphenoxy)acetonitrile
• IUPAC Traditional name: 2-(4-formylphenoxy)acetonitrile
• Synonyms: 2-(4-Formylphenoxy)acetonitrile; (4-formylphenoxy)acetonitrile

Database IDs

• CAS Number: 385383-45-9
• MDL Number: MFCD02629373
• PubChem SID: 162047171
• PubChem CID: 2764404

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: 16.431986 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Boiling Point: 146 - 148 °C @ 0.1mm Hg; 146-148°C/0.1mm
• Hydrophobicity(logP): 0.763

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%