N-(4-bromo-2-methylphenyl)-2-chloroacetamide

• ChemBase ID: 27095
• Molecular Formular: C9H9BrClNO
• Molecular Mass: 262.53086
• Monoisotopic Mass: 260.95560359
• SMILES: N(c1c(cc(cc1)Br)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1C)Br
• InChI: InChI=1S/C9H9BrClNO/c1-6-4-7(10)2-3-8(6)12-9(13)5-11/h2-4H,5H2,1H3,(H,12,13)
• InChIKey: AKNLFHJQVCPHHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-2-methylphenyl)-2-chloroacetamide
• IUPAC Traditional name: N-(4-bromo-2-methylphenyl)-2-chloroacetamide
• Synonyms: N-(4-Bromo-2-methylphenyl)-2-chloroacetamide

Database IDs

• CAS Number: 96686-51-0
• MDL Number: MFCD00157388
• PubChem SID: 160990402
• PubChem CID: 2097895

CALCULATED PROPERTIES

• Acid pKa: 13.559765
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.030474
• LogD (pH = 7.4): 3.0304737
• Log P: 3.030474
• Molar Refractivity: 58.3382 cm^3
• Polarizability: 21.707542 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.744

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%