3-(2-methoxyphenyl)-3-oxopropanenitrile

• ChemBase ID: 91358
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: O(c1c(cccc1)C(=O)CC#N)C
• Canonical SMILES: N#CCC(=O)c1ccccc1OC
• InChI: InChI=1S/C10H9NO2/c1-13-10-5-3-2-4-8(10)9(12)6-7-11/h2-5H,6H2,1H3
• InChIKey: VJOMMMVJTFRJAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(2-methoxyphenyl)-3-oxopropanenitrile
• Synonyms: 3-(2-Methoxyphenyl)-3-oxopropanenitrile; 2-Methoxybenzoylacetonitrile; 3-(2-methoxyphenyl)-3-oxopropanenitrile

Database IDs

• CAS Number: 35276-83-6
• MDL Number: MFCD01993554
• PubChem SID: 162078057
• PubChem CID: 4962750

CALCULATED PROPERTIES

• Acid pKa: 8.285256
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3226886
• LogD (pH = 7.4): 1.2702831
• Log P: 1.3233994
• Molar Refractivity: 48.2474 cm^3
• Polarizability: 18.269913 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 0.939

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 96%; 98%