1-(2-methyl-5-nitrophenyl)ethan-1-one

• ChemBase ID: 274137
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: [N+](=O)(c1cc(C(=O)C)c(cc1)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(=O)C)C
• InChI: InChI=1S/C9H9NO3/c1-6-3-4-8(10(12)13)5-9(6)7(2)11/h3-5H,1-2H3
• InChIKey: GOECEMHOAOBUEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-5-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-methyl-5-nitrophenyl)ethanone
• Synonyms: 1-(2-methyl-5-nitrophenyl)ethan-1-one

Database IDs

• MDL Number: MFCD09878458
• PubChem SID: 164330047
• PubChem CID: 20563825

CALCULATED PROPERTIES

• Acid pKa: 15.813805
• 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: 17.719637 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 1.985

Product Information

• Purity: 95%