N-(2-methylphenyl)-3-oxobutanamide

• ChemBase ID: 287391
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: CC(=O)CC(=O)Nc1ccccc1C
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)C
• InChI: InChI=1S/C11H13NO2/c1-8-5-3-4-6-10(8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)
• InChIKey: TVZIWRMELPWPPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylphenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(2-methylphenyl)-3-oxobutanamide
• Synonyms: 3-Oxo-N-(o-tolyl)butanamide; 2'-Methylacetoacetanilide; 2-Acetoacetotoluidide; 2-乙酰乙酰基甲苯胺

Database IDs

• CAS Number: 93-68-5
• EC Number: 202-267-0
• MDL Number: MFCD00008782
• Beilstein Number: 2099098
• PubChem SID: 180672922
• PubChem CID: 7154

CALCULATED PROPERTIES

• Acid pKa: 10.794238
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9462293
• LogD (pH = 7.4): 1.9460565
• Log P: 1.9462315
• Molar Refractivity: 55.8574 cm^3
• Polarizability: 20.727465 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-106°C
• Flash Point: 143°C(289°F)
• Density: 1.062

Safety Information

• RTECS: AK6550000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F

Product Information

• Purity: 95+%; 99+%