2-bromo-N-(2-chlorophenyl)butanamide

• ChemBase ID: 35697
• Molecular Formular: C10H11BrClNO
• Molecular Mass: 276.55744
• Monoisotopic Mass: 274.97125366
• SMILES: C(=O)(Nc1c(Cl)cccc1)C(Br)CC
• Canonical SMILES: CCC(C(=O)Nc1ccccc1Cl)Br
• InChI: InChI=1S/C10H11BrClNO/c1-2-7(11)10(14)13-9-6-4-3-5-8(9)12/h3-7H,2H2,1H3,(H,13,14)
• InChIKey: FFXIBZWKPQIZNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2-chlorophenyl)butanamide
• IUPAC Traditional name: 2-bromo-N-(2-chlorophenyl)butanamide
• Synonyms: 2-Bromo-N-(2-chlorophenyl)butanamide

Database IDs

• MDL Number: MFCD00297037
• PubChem SID: 160999004
• PubChem CID: 16486101

CALCULATED PROPERTIES

• Acid pKa: 12.24055
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6291265
• LogD (pH = 7.4): 3.6291206
• Log P: 3.6291265
• Molar Refractivity: 62.4804 cm^3
• Polarizability: 23.553556 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false