N-(2-bromophenyl)-2-chloropropanamide

• ChemBase ID: 72332
• Molecular Formular: C9H9BrClNO
• Molecular Mass: 262.53086
• Monoisotopic Mass: 260.95560359
• SMILES: C(=O)(Nc1c(Br)cccc1)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1ccccc1Br
• InChI: InChI=1S/C9H9BrClNO/c1-6(11)9(13)12-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,12,13)
• InChIKey: LOJODIYHVDULGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromophenyl)-2-chloropropanamide
• IUPAC Traditional name: N-(2-bromophenyl)-2-chloropropanamide
• Synonyms: N-(2-Bromophenyl)-2-chloropropanamide

Database IDs

• MDL Number: MFCD09942726
• PubChem SID: 162037362
• PubChem CID: 14833462

CALCULATED PROPERTIES

• Acid pKa: 12.304059
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0858169
• LogD (pH = 7.4): 3.0858116
• Log P: 3.0858169
• Molar Refractivity: 57.7909 cm^3
• Polarizability: 21.78189 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 2.544

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%