N-(4-bromo-2-chlorophenyl)-4-(hydroxymethyl)benzamide

• ChemBase ID: 300952
• Molecular Formular: C14H11BrClNO2
• Molecular Mass: 340.59964
• Monoisotopic Mass: 338.96616828
• SMILES: c1cc(ccc1CO)C(=O)Nc1ccc(cc1Cl)Br
• Canonical SMILES: OCc1ccc(cc1)C(=O)Nc1ccc(cc1Cl)Br
• InChI: InChI=1S/C14H11BrClNO2/c15-11-5-6-13(12(16)7-11)17-14(19)10-3-1-9(8-18)2-4-10/h1-7,18H,8H2,(H,17,19)
• InChIKey: YWAJQLCUNNCWNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-2-chlorophenyl)-4-(hydroxymethyl)benzamide
• IUPAC Traditional name: N-(4-bromo-2-chlorophenyl)-4-(hydroxymethyl)benzamide
• Synonyms: N-(4-Bromo-2-chlorophenyl)-4-methoxybenzamide

Database IDs

• CAS Number: 902090-93-1
• MDL Number: MFCD04805161

CALCULATED PROPERTIES

• Acid pKa: 12.90826
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6705782
• LogD (pH = 7.4): 3.6705768
• Log P: 3.6705782
• Molar Refractivity: 80.835 cm^3
• Polarizability: 30.105604 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%