3-oxo-N-phenylbutanamide

• ChemBase ID: 104082
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: CC(=O)CC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CC(=O)C
• InChI: InChI=1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)
• InChIKey: DYRDKSSFIWVSNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-phenylbutanamide
• IUPAC Traditional name: acetoacetanilide
• Synonyms: Acetoacetanilide; alpha-Acetylacetanilide; 3-oxo-N-phenylbutanamide; 3-Oxo-N-phenylbutanamide; ACETOACETANILIDE; N-乙酰乙酰苯胺

Database IDs

• CAS Number: 102-01-2
• EC Number: 202-996-4
• MDL Number: MFCD00008780
• Beilstein Number: 473419
• Merck Index: 1458
• PubChem SID: 24878321; 24901924; 162091630; 24891360
• PubChem CID: 7592

CALCULATED PROPERTIES

• Acid pKa: 10.769426
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4328078
• LogD (pH = 7.4): 1.4326248
• Log P: 1.4328102
• Molar Refractivity: 50.8162 cm^3
• Polarizability: 18.96384 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 °C; 83-86°C; 83-88 °C(lit.)
• Boiling Point: 129°C/24mm
• Flash Point: 150°C(302°F); 162 °C; 162.7°C; 323.6 °F
• Auto Ignition Point: 843 °F
• Density: 1.26 g/cm^3 at 20 °C; 1.260
• Vapor Pressure: .01 hPa at 20 °C
• Vapor Density: 6.1 (vs air)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: AK4200000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 21/22; 22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H302-H312
• GHS Precautionary statements: P280; P280F
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98%; ≥99.5%; 95+%; 98%; 98+%
• Linear Formula: CH3COCH2CONHC6H5

DETAILS

MP Biomedicals - 02154681

(3-Oxo-N-phenylbutanamide) Crystalline

InterBioScreen - BB_SC-5457

Tautomers

Sigma Aldrich - 538329

Packaging
500 g in poly bottle

Sigma Aldrich - W517607

Packaging
1 sample in glass bottle
10 kg in fiber drum