N-(4-bromo-2-methylphenyl)-2-chlorobenzamide

• ChemBase ID: 300461
• Molecular Formular: C14H11BrClNO
• Molecular Mass: 324.60024
• Monoisotopic Mass: 322.97125366
• SMILES: Cc1cc(ccc1NC(=O)c1ccccc1Cl)Br
• Canonical SMILES: Brc1ccc(c(c1)C)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C14H11BrClNO/c1-9-8-10(15)6-7-13(9)17-14(18)11-4-2-3-5-12(11)16/h2-8H,1H3,(H,17,18)
• InChIKey: IEIWPPQXFQPSCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-2-methylphenyl)-2-chlorobenzamide
• IUPAC Traditional name: N-(4-bromo-2-methylphenyl)-2-chlorobenzamide
• Synonyms: N-(4-Bromo-2-methylphenyl)-2-chlorobenzamide

Database IDs

• CAS Number: 327991-20-8
• MDL Number: MFCD00739373

CALCULATED PROPERTIES

• Acid pKa: 13.244652
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.9513493
• LogD (pH = 7.4): 4.951349
• Log P: 4.9513493
• Molar Refractivity: 79.0603 cm^3
• Polarizability: 29.359903 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• 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%