2-chloro-N-(2,4-dibromophenyl)propanamide

• ChemBase ID: 234047
• Molecular Formular: C9H8Br2ClNO
• Molecular Mass: 341.42692
• Monoisotopic Mass: 338.86611556
• SMILES: C(=O)(Nc1c(cc(cc1)Br)Br)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(cc1Br)Br
• InChI: InChI=1S/C9H8Br2ClNO/c1-5(12)9(14)13-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,13,14)
• InChIKey: WVBWPKIHMJFYEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,4-dibromophenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2,4-dibromophenyl)propanamide
• Synonyms: 2-chloro-N-(2,4-dibromophenyl)propanamide

Database IDs

• MDL Number: MFCD06356448
• PubChem SID: 164289957
• PubChem CID: 4388856

CALCULATED PROPERTIES

• Acid pKa: 12.27241
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8545694
• LogD (pH = 7.4): 3.854564
• Log P: 3.8545694
• Molar Refractivity: 65.4137 cm^3
• Polarizability: 24.859379 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.497

Product Information

• Purity: 95%