3-(4-methylphenyl)-3-oxopropanenitrile

• ChemBase ID: 88574
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: N#CCC(=O)c1ccc(cc1)C
• Canonical SMILES: N#CCC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C10H9NO/c1-8-2-4-9(5-3-8)10(12)6-7-11/h2-5H,6H2,1H3
• InChIKey: AIECDYDQPCANJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(4-methylphenyl)-3-oxopropanenitrile
• Synonyms: 4-Methylbenzoylacetonitrile; p-Toluoylacetonitrile; 4-Methylbenzoylacetonitrile; 3-Oxo-3-p-tolylpropionitrile; 4-Toluoylacetonitrile; 4-甲苯酰乙腈; 对甲苯酰乙腈

Database IDs

• CAS Number: 7391-28-8
• MDL Number: MFCD00067895
• Beilstein Number: 742923
• PubChem SID: 24878694; 162075500
• PubChem CID: 522513

CALCULATED PROPERTIES

• Acid pKa: 13.195231
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.994492
• LogD (pH = 7.4): 1.9944913
• Log P: 1.994492
• Molar Refractivity: 46.8254 cm^3
• Polarizability: 17.507662 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-108 °C(lit.); 99-104°C

Safety Information

• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3C6H4C(O)CH2CN

DETAILS

Sigma Aldrich - 543578

Packaging
5 g in glass bottle