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

• ChemBase ID: 299603
• Molecular Formular: C14H12BrNO
• Molecular Mass: 290.15518
• Monoisotopic Mass: 289.01022601
• SMILES: Cc1cccc(c1)NC(=O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C14H12BrNO/c1-10-3-2-4-13(9-10)16-14(17)11-5-7-12(15)8-6-11/h2-9H,1H3,(H,16,17)
• InChIKey: MRYWJNCVXBZMKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(3-methylphenyl)benzamide
• IUPAC Traditional name: 4-bromo-N-(3-methylphenyl)benzamide
• Synonyms: 4-Bromo-N-(m-tolyl)benzamide; 4-Bromo-N-(3-methylphenyl)benzamide

Database IDs

• CAS Number: 81636-17-1
• PubChem SID: 180685134
• PubChem CID: 532151

CALCULATED PROPERTIES

• Acid pKa: 14.066352
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.347305
• LogD (pH = 7.4): 4.3473043
• Log P: 4.347305
• Molar Refractivity: 74.2555 cm^3
• Polarizability: 27.409351 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%