3-(3-methoxyphenyl)-3-oxopropanenitrile

• ChemBase ID: 43042
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1cc(cc(c1)C(=O)CC#N)OC
• Canonical SMILES: N#CCC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C10H9NO2/c1-13-9-4-2-3-8(7-9)10(12)5-6-11/h2-4,7H,5H2,1H3
• InChIKey: HWXOHKGATNULJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(3-methoxyphenyl)-3-oxopropanenitrile
• Synonyms: 3-(3-Methoxyphenyl)-3-oxopropanenitrile; 3-Methoxybenzoylacetonitrile; 3-(3-Methoxyphenyl)-3-oxopropanenitrile; 3-(3-Methoxy-phenyl)-3-oxo-propionitrile

Database IDs

• CAS Number: 21667-60-7
• MDL Number: MFCD01566517
• PubChem SID: 162047805
• PubChem CID: 584716

CALCULATED PROPERTIES

• Acid pKa: 8.60834
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3230615
• LogD (pH = 7.4): 1.2973434
• Log P: 1.3233994
• Molar Refractivity: 48.2474 cm^3
• Polarizability: 18.26799 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C; 89 - 91 °C; 89-91°C
• Hydrophobicity(logP): 0.939

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%