N-[4-(2-oxoacetyl)phenyl]acetamide hydrate

• ChemBase ID: 66239
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C(=O)(C=O)c1ccc(cc1)NC(=O)C.O
• Canonical SMILES: O=CC(=O)c1ccc(cc1)NC(=O)C.O
• InChI: InChI=1S/C10H9NO3.H2O/c1-7(13)11-9-4-2-8(3-5-9)10(14)6-12;/h2-6H,1H3,(H,11,13);1H2
• InChIKey: FJPHKIMTAQCIJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-oxoacetyl)phenyl]acetamide hydrate
• IUPAC Traditional name: N-[4-(2-oxoacetyl)phenyl]acetamide hydrate
• Synonyms: 4-Acetamidophenylglyoxal hydrate 95%; 4-Acetamidophenylglyoxal hydrate

Database IDs

• CAS Number: 16267-10-0
• MDL Number: MFCD08272326
• PubChem SID: 162031978
• PubChem CID: 44118539

CALCULATED PROPERTIES

• Acid pKa: 13.579439
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8582744
• LogD (pH = 7.4): 0.8582741
• Log P: 0.8582744
• Molar Refractivity: 52.1801 cm^3
• Polarizability: 19.04082 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%