2-bromo-N-(2-chloro-6-methylphenyl)acetamide

• ChemBase ID: 243653
• Molecular Formular: C9H9BrClNO
• Molecular Mass: 262.53086
• Monoisotopic Mass: 260.95560359
• SMILES: c1(NC(=O)CBr)c(Cl)cccc1C
• Canonical SMILES: BrCC(=O)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C9H9BrClNO/c1-6-3-2-4-7(11)9(6)12-8(13)5-10/h2-4H,5H2,1H3,(H,12,13)
• InChIKey: JUWNYBBNIXEFJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2-chloro-6-methylphenyl)acetamide
• IUPAC Traditional name: 2-bromo-N-(2-chloro-6-methylphenyl)acetamide
• Synonyms: 2-bromo-N-(2-chloro-6-methylphenyl)acetamide

Database IDs

• MDL Number: MFCD08844409
• PubChem SID: 164299563
• PubChem CID: 19256847

CALCULATED PROPERTIES

• Acid pKa: 12.418457
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0512612
• LogD (pH = 7.4): 3.0512574
• Log P: 3.0512614
• Molar Refractivity: 58.5037 cm^3
• Polarizability: 21.674486 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.884

Product Information

• Purity: 95%