N-acetylacetamide

• ChemBase ID: 107028
• Molecular Formular: C4H7NO2
• Molecular Mass: 101.10388
• Monoisotopic Mass: 101.04767847
• SMILES: CC(=O)NC(=O)C
• Canonical SMILES: CC(=O)NC(=O)C
• InChI: InChI=1S/C4H7NO2/c1-3(6)5-4(2)7/h1-2H3,(H,5,6,7)
• InChIKey: ZSBDPRIWBYHIAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-acetylacetamide
• IUPAC Traditional name: diacetamide
• Synonyms: BISACETYLAMINE; Diacetamide; 二乙酰基胺

Database IDs

• CAS Number: 625-77-4
• EC Number: 210-910-1
• MDL Number: MFCD00008679
• PubChem SID: 24893988; 162094259
• PubChem CID: 12263

CALCULATED PROPERTIES

• Acid pKa: 11.873166
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0416802
• LogD (pH = 7.4): -1.0416945
• Log P: -1.04168
• Molar Refractivity: 24.0318 cm^3
• Polarizability: 9.448477 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75.5-76.5 °C(lit.)
• Boiling Point: 222-223 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (CH3CO)2NH

DETAILS

MP Biomedicals - 05202285

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D5950

Packaging
5, 25 g in glass bottle