1-(4-methyl-3-nitrophenyl)ethan-1-one

• ChemBase ID: 89403
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: [N+](=O)(c1c(ccc(c1)C(=O)C)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C)C(=O)C
• InChI: InChI=1S/C9H9NO3/c1-6-3-4-8(7(2)11)5-9(6)10(12)13/h3-5H,1-2H3
• InChIKey: YRBBMDOBWRUMEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-3-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-methyl-3-nitrophenyl)ethanone
• Synonyms: 4-Acetyl-2-nitrotoluene; 4'-Methyl-3'-nitroacetophenone; 1-(4-methyl-3-nitrophenyl)ethan-1-one; 4'-甲基-3'-硝基苯乙酮

Database IDs

• CAS Number: 5333-27-7
• EC Number: 000-000-0
• MDL Number: MFCD00033858
• Beilstein Number: 1953352
• PubChem SID: 162076283
• PubChem CID: 79246

CALCULATED PROPERTIES

• Acid pKa: 15.769457
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.984299
• LogD (pH = 7.4): 1.984299
• Log P: 1.984299
• Molar Refractivity: 47.8225 cm^3
• Polarizability: 17.720592 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-61°C; 58-62°C; 59 - 62°C
• Hydrophobicity(logP): 1.905

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 95%; 99%