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

• ChemBase ID: 278732
• Molecular Formular: C14H12BrNO
• Molecular Mass: 290.15518
• Monoisotopic Mass: 289.01022601
• SMILES: C(=O)(Nc1c(C)cccc1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C14H12BrNO/c1-10-4-2-3-5-13(10)16-14(17)11-6-8-12(15)9-7-11/h2-9H,1H3,(H,16,17)
• InChIKey: PIZDKOVRDPXLQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00783630
• PubChem SID: 164334642
• PubChem CID: 668759

CALCULATED PROPERTIES

• Acid pKa: 12.216437
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3473043
• LogD (pH = 7.4): 4.347298
• Log P: 4.347305
• Molar Refractivity: 74.2555 cm^3
• Polarizability: 27.40987 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.564

Product Information

• Purity: 95%