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

• ChemBase ID: 300984
• Molecular Formular: C14H11BrClNO
• Molecular Mass: 324.60024
• Monoisotopic Mass: 322.97125366
• SMILES: Cc1ccc(c(c1)Br)NC(=O)c1ccccc1Cl
• Canonical SMILES: Cc1ccc(c(c1)Br)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C14H11BrClNO/c1-9-6-7-13(11(15)8-9)17-14(18)10-4-2-3-5-12(10)16/h2-8H,1H3,(H,17,18)
• InChIKey: SPIIUOWUQFTHRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 303795-95-1
• MDL Number: MFCD00522781

CALCULATED PROPERTIES

• Acid pKa: 12.758615
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.9513493
• LogD (pH = 7.4): 4.9513474
• Log P: 4.9513493
• Molar Refractivity: 79.0603 cm^3
• Polarizability: 29.363796 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%