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

• ChemBase ID: 27044
• Molecular Formular: C9H9BrClNO
• Molecular Mass: 262.53086
• Monoisotopic Mass: 260.95560359
• SMILES: N(c1c(cc(cc1)C)Br)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1Br)C
• InChI: InChI=1S/C9H9BrClNO/c1-6-2-3-8(7(10)4-6)12-9(13)5-11/h2-4H,5H2,1H3,(H,12,13)
• InChIKey: FNUAOVLAPWPQET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromo-4-methylphenyl)-2-chloroacetamide
• IUPAC Traditional name: N-(2-bromo-4-methylphenyl)-2-chloroacetamide
• Synonyms: N-(2-Bromo-4-methylphenyl)-2-chloroacetamide; N-(2-Bromo-4-methyl-phenyl)-2-chloro-acetamide

Database IDs

• CAS Number: 90560-54-6
• MDL Number: MFCD00709711
• PubChem SID: 160990351
• PubChem CID: 720578

CALCULATED PROPERTIES

• Acid pKa: 12.605308
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.030474
• LogD (pH = 7.4): 3.0304713
• Log P: 3.030474
• Molar Refractivity: 58.3382 cm^3
• Polarizability: 21.711283 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.514

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%