N-(4-chloro-2-methylphenyl)-4-(hydroxymethyl)benzamide

• ChemBase ID: 300445
• Molecular Formular: C15H14ClNO2
• Molecular Mass: 275.73016
• Monoisotopic Mass: 275.07130637
• SMILES: Cc1cc(ccc1NC(=O)c1ccc(cc1)CO)Cl
• Canonical SMILES: OCc1ccc(cc1)C(=O)Nc1ccc(cc1C)Cl
• InChI: InChI=1S/C15H14ClNO2/c1-10-8-13(16)6-7-14(10)17-15(19)12-4-2-11(9-18)3-5-12/h2-8,18H,9H2,1H3,(H,17,19)
• InChIKey: VYJLKJPUNUZEHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2-methylphenyl)-4-(hydroxymethyl)benzamide
• IUPAC Traditional name: N-(4-chloro-2-methylphenyl)-4-(hydroxymethyl)benzamide
• Synonyms: N-(4-Chloro-2-methylphenyl)-4-methoxybenzamide

Database IDs

• CAS Number: 349089-38-9
• MDL Number: MFCD00783647

CALCULATED PROPERTIES

• Acid pKa: 13.848172
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.415247
• LogD (pH = 7.4): 3.4152467
• Log P: 3.415247
• Molar Refractivity: 78.2534 cm^3
• Polarizability: 29.017082 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%