N-(4-bromo-3-methylphenyl)-2-chloropropanamide

• ChemBase ID: 253832
• Molecular Formular: C10H11BrClNO
• Molecular Mass: 276.55744
• Monoisotopic Mass: 274.97125366
• SMILES: C(=O)(Nc1cc(c(cc1)Br)C)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(c(c1)C)Br
• InChI: InChI=1S/C10H11BrClNO/c1-6-5-8(3-4-9(6)11)13-10(14)7(2)12/h3-5,7H,1-2H3,(H,13,14)
• InChIKey: KAUPJPZBGCHAIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-3-methylphenyl)-2-chloropropanamide
• IUPAC Traditional name: N-(4-bromo-3-methylphenyl)-2-chloropropanamide
• Synonyms: N-(4-bromo-3-methylphenyl)-2-chloropropanamide

Database IDs

• MDL Number: MFCD09930914
• PubChem SID: 164309742
• PubChem CID: 24692569

CALCULATED PROPERTIES

• Acid pKa: 13.318272
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5992382
• LogD (pH = 7.4): 3.5992377
• Log P: 3.5992382
• Molar Refractivity: 62.8321 cm^3
• Polarizability: 23.517256 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 3.923

Product Information

• Purity: 95%