N-(3-acetyl-4-hydroxyphenyl)acetamide

• ChemBase ID: 79540
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: N(c1cc(c(cc1)O)C(=O)C)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)C)O
• InChI: InChI=1S/C10H11NO3/c1-6(12)9-5-8(11-7(2)13)3-4-10(9)14/h3-5,14H,1-2H3,(H,11,13)
• InChIKey: DIQSYMRVTOVKQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetyl-4-hydroxyphenyl)acetamide
• IUPAC Traditional name: N-(3-acetyl-4-hydroxyphenyl)acetamide
• Synonyms: N1-(3-Acetyl-4-hydroxyphenyl)acetamide; N-(3-acetyl-4-hydroxyphenyl)acetamide

Database IDs

• CAS Number: 7298-67-1
• MDL Number: MFCD00100490
• PubChem SID: 162044303
• PubChem CID: 81720

CALCULATED PROPERTIES

• Acid pKa: 10.0966835
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1150274
• LogD (pH = 7.4): 1.1141725
• Log P: 1.1150384
• Molar Refractivity: 53.3047 cm^3
• Polarizability: 19.572418 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-168°C
• Hydrophobicity(logP): 0.94

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%; 97%