4-hydroxy-N,N-dimethylbenzamide

• ChemBase ID: 118736
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(c1ccc(cc1)O)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)O)C
• InChI: InChI=1S/C9H11NO2/c1-10(2)9(12)7-3-5-8(11)6-4-7/h3-6,11H,1-2H3
• InChIKey: UJCPSWBVHQROQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N,N-dimethylbenzamide
• IUPAC Traditional name: 4-hydroxy-N,N-dimethylbenzamide
• Synonyms: 4-hydroxy-N,N-dimethylbenzamide

Database IDs

• CAS Number: 20876-99-7
• MDL Number: MFCD01168919
• PubChem SID: 162098729
• PubChem CID: 309822

CALCULATED PROPERTIES

• Acid pKa: 8.467677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.96720815
• LogD (pH = 7.4): 0.9322536
• Log P: 0.96767294
• Molar Refractivity: 46.9107 cm^3
• Polarizability: 17.45051 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Partition Coefficient: 1.094
• Hydrophobicity(logP): 0.481

Product Information

• Purity: 95%; 95+%