4-(hydroxymethyl)-N-phenylbenzamide

• ChemBase ID: 300884
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: c1ccc(cc1)NC(=O)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C14H13NO2/c16-10-11-6-8-12(9-7-11)14(17)15-13-4-2-1-3-5-13/h1-9,16H,10H2,(H,15,17)
• InChIKey: UQVYFYDEGFRDKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-N-phenylbenzamide
• IUPAC Traditional name: 4-(hydroxymethyl)-N-phenylbenzamide
• Synonyms: 4-Methoxy-N-phenylbenzamide

Database IDs

• CAS Number: 7465-88-5
• MDL Number: MFCD00025810

CALCULATED PROPERTIES

• Acid pKa: 14.048255
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2977808
• LogD (pH = 7.4): 2.2977808
• Log P: 2.2977808
• Molar Refractivity: 68.4074 cm^3
• Polarizability: 25.391739 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• 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%