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

• ChemBase ID: 299608
• Molecular Formular: C14H12BrNO
• Molecular Mass: 290.15518
• Monoisotopic Mass: 289.01022601
• SMILES: Cc1ccc(cc1)NC(=O)c1ccc(cc1)Br
• Canonical SMILES: Cc1ccc(cc1)NC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C14H12BrNO/c1-10-2-8-13(9-3-10)16-14(17)11-4-6-12(15)7-5-11/h2-9H,1H3,(H,16,17)
• InChIKey: OJFBXPPGXZYTDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21354-22-3
• PubChem SID: 180685139
• PubChem CID: 675650

CALCULATED PROPERTIES

• Acid pKa: 13.995959
• 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: 27.408958 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%