3-(3-methylphenyl)-3-oxopropanenitrile

• ChemBase ID: 88567
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: N#CCC(=O)c1cc(ccc1)C
• Canonical SMILES: N#CCC(=O)c1cccc(c1)C
• InChI: InChI=1S/C10H9NO/c1-8-3-2-4-9(7-8)10(12)5-6-11/h2-4,7H,5H2,1H3
• InChIKey: IVLKDYOTZMFMLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(3-methylphenyl)-3-oxopropanenitrile
• Synonyms: 3-Methylbenzoylacetonitrile; 3-(3-methylphenyl)-3-oxopropanenitrile; 3-Methylbenzoylacetonitrile; m-Toluoylacetonitrile; 3-甲苯酰基乙腈

Database IDs

• CAS Number: 53882-81-8
• MDL Number: MFCD00067922
• Beilstein Number: 2717335
• PubChem SID: 162075493
• PubChem CID: 143105

CALCULATED PROPERTIES

• Acid pKa: 13.0789385
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.994492
• LogD (pH = 7.4): 1.9944911
• Log P: 1.994492
• Molar Refractivity: 46.8254 cm^3
• Polarizability: 17.507708 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-75°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F

Product Information

• Purity: 97%