N-(3,4-dimethylphenyl)-4-(hydroxymethyl)benzamide

• ChemBase ID: 300629
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: Cc1ccc(cc1C)NC(=O)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C16H17NO2/c1-11-3-8-15(9-12(11)2)17-16(19)14-6-4-13(10-18)5-7-14/h3-9,18H,10H2,1-2H3,(H,17,19)
• InChIKey: ZGYALSQTWPQPLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-4-(hydroxymethyl)benzamide
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-4-(hydroxymethyl)benzamide
• Synonyms: 4-Methoxy-N-(3,4-dimethylphenyl)benzamide

Database IDs

• CAS Number: 127291-97-8
• MDL Number: MFCD00783883

CALCULATED PROPERTIES

• Acid pKa: 14.303969
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3246236
• LogD (pH = 7.4): 3.3246236
• Log P: 3.3246236
• Molar Refractivity: 78.4898 cm^3
• Polarizability: 28.922367 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%