1-(2-methyl-4-nitrophenyl)ethan-1-one

• ChemBase ID: 180230
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: c1cc(cc(c1C(=O)C)C)[N+](=O)[O-]
• Canonical SMILES: CC(=O)c1ccc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO3/c1-6-5-8(10(12)13)3-4-9(6)7(2)11/h3-5H,1-2H3
• InChIKey: YNCIXVBGKCHARM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-4-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-methyl-4-nitrophenyl)ethanone
• Synonyms: 4-nitro-2-trifluoromethylacetophenone

Database IDs

• CAS Number: 77344-68-4
• PubChem SID: 164236140
• PubChem CID: 13043891

CALCULATED PROPERTIES

• Acid pKa: 15.750427
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.984299
• LogD (pH = 7.4): 1.984299
• Log P: 1.984299
• Molar Refractivity: 48.8267 cm^3
• Polarizability: 17.720106 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true