2-bromo-N-(2-chlorophenyl)propanamide

• ChemBase ID: 35687
• Molecular Formular: C9H9BrClNO
• Molecular Mass: 262.53086
• Monoisotopic Mass: 260.95560359
• SMILES: C(=O)(Nc1c(Cl)cccc1)C(Br)C
• Canonical SMILES: O=C(C(Br)C)Nc1ccccc1Cl
• InChI: InChI=1S/C9H9BrClNO/c1-6(10)9(13)12-8-5-3-2-4-7(8)11/h2-6H,1H3,(H,12,13)
• InChIKey: ZFCIPVPEDGFBPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00085706
• PubChem SID: 160998994
• PubChem CID: 25219759

CALCULATED PROPERTIES

• Acid pKa: 12.248832
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.106604
• LogD (pH = 7.4): 3.1065984
• Log P: 3.106604
• Molar Refractivity: 57.9564 cm^3
• Polarizability: 21.744925 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false