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

• ChemBase ID: 75616
• Molecular Formular: C14H12BrNO
• Molecular Mass: 290.15518
• Monoisotopic Mass: 289.01022601
• SMILES: N(c1c(cccc1)C)C(=O)c1c(cccc1)Br
• Canonical SMILES: Cc1ccccc1NC(=O)c1ccccc1Br
• InChI: InChI=1S/C14H12BrNO/c1-10-6-2-5-9-13(10)16-14(17)11-7-3-4-8-12(11)15/h2-9H,1H3,(H,16,17)
• InChIKey: OFBSLVLRQPIIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2-methylphenyl)benzamide
• IUPAC Traditional name: 2-bromo-N-(2-methylphenyl)benzamide
• Synonyms: 2-Bromo-N-o-tolylbenzamide; 2-Bromo-N-(2-methylphenyl)benzamide

Database IDs

• CAS Number: 303991-47-1
• MDL Number: MFCD00783656
• PubChem SID: 162040534
• PubChem CID: 710592

CALCULATED PROPERTIES

• Acid pKa: 11.869904
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3473043
• LogD (pH = 7.4): 4.3472905
• Log P: 4.347305
• Molar Refractivity: 74.2555 cm^3
• Polarizability: 27.412922 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant