4-(hydroxymethyl)-N,N-dimethylbenzamide

• ChemBase ID: 300872
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: CN(C)C(=O)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)N(C)C
• InChI: InChI=1S/C10H13NO2/c1-11(2)10(13)9-5-3-8(7-12)4-6-9/h3-6,12H,7H2,1-2H3
• InChIKey: SIDFORUPYBJQFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-N,N-dimethylbenzamide
• IUPAC Traditional name: 4-(hydroxymethyl)-N,N-dimethylbenzamide
• Synonyms: 4-Methoxy-N,N-dimethylbenzamide; 4-(hydroxymethyl)-N,N-dimethylbenzamide

Database IDs

• CAS Number: 60519-03-1; 7291-00-1
• MDL Number: MFCD00522601; MFCD11505323

CALCULATED PROPERTIES

• Acid pKa: 14.892128
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.50388837
• LogD (pH = 7.4): 0.5038885
• Log P: 0.5038885
• Molar Refractivity: 51.7457 cm^3
• Polarizability: 19.297983 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%