N-(4-bromo-3-methylphenyl)-4-(hydroxymethyl)benzamide

• ChemBase ID: 301029
• Molecular Formular: C15H14BrNO2
• Molecular Mass: 320.18116
• Monoisotopic Mass: 319.02079069
• SMILES: Cc1cc(ccc1Br)NC(=O)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)Nc1ccc(c(c1)C)Br
• InChI: InChI=1S/C15H14BrNO2/c1-10-8-13(6-7-14(10)16)17-15(19)12-4-2-11(9-18)3-5-12/h2-8,18H,9H2,1H3,(H,17,19)
• InChIKey: QDPGQIJLODMNSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-3-methylphenyl)-4-(hydroxymethyl)benzamide
• IUPAC Traditional name: N-(4-bromo-3-methylphenyl)-4-(hydroxymethyl)benzamide
• Synonyms: N-(4-Bromo-3-methylphenyl)-4-methoxybenzamide

Database IDs

• CAS Number: 111142-32-6
• MDL Number: MFCD01213258

CALCULATED PROPERTIES

• Acid pKa: 14.0444
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5799549
• LogD (pH = 7.4): 3.5799549
• Log P: 3.5799549
• Molar Refractivity: 81.0714 cm^3
• Polarizability: 29.900385 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%