3-bromo-N-(4-bromophenyl)propanamide

• ChemBase ID: 84136
• Molecular Formular: C9H9Br2NO
• Molecular Mass: 306.98186
• Monoisotopic Mass: 304.90508791
• SMILES: N(c1ccc(cc1)Br)C(=O)CCBr
• Canonical SMILES: BrCCC(=O)Nc1ccc(cc1)Br
• InChI: InChI=1S/C9H9Br2NO/c10-6-5-9(13)12-8-3-1-7(11)2-4-8/h1-4H,5-6H2,(H,12,13)
• InChIKey: ZFUGLAQIZREBFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(4-bromophenyl)propanamide
• IUPAC Traditional name: 3-bromo-N-(4-bromophenyl)propanamide
• Synonyms: N1-(4-bromophenyl)-3-bromopropanamide

Database IDs

• MDL Number: MFCD00124398
• PubChem SID: 162071252
• PubChem CID: 263607

CALCULATED PROPERTIES

• Acid pKa: 14.100205
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9395607
• LogD (pH = 7.4): 2.9395607
• Log P: 2.9395607
• Molar Refractivity: 60.9799 cm^3
• Polarizability: 22.807194 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant