4-acetyl-2-methylbenzonitrile

• ChemBase ID: 32065
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: C(#N)c1c(cc(cc1)C(=O)C)C
• Canonical SMILES: N#Cc1ccc(cc1C)C(=O)C
• InChI: InChI=1S/C10H9NO/c1-7-5-9(8(2)12)3-4-10(7)6-11/h3-5H,1-2H3
• InChIKey: LWNRBRVWBVQQIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-2-methylbenzonitrile
• IUPAC Traditional name: 4-acetyl-2-methylbenzonitrile
• Synonyms: 4-Acetyl-2-methylbenzonitrile

Database IDs

• MDL Number: MFCD11845792
• PubChem SID: 160995372
• PubChem CID: 44119440

CALCULATED PROPERTIES

• Acid pKa: 15.976444
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9004109
• LogD (pH = 7.4): 1.9004109
• Log P: 1.9004109
• Molar Refractivity: 47.2236 cm^3
• Polarizability: 17.656616 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%