2-chloro-N-(2,6-dibromo-4-methylphenyl)acetamide

• ChemBase ID: 81121
• Molecular Formular: C9H8Br2ClNO
• Molecular Mass: 341.42692
• Monoisotopic Mass: 338.86611556
• SMILES: N(c1c(cc(cc1Br)C)Br)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1c(Br)cc(cc1Br)C
• InChI: InChI=1S/C9H8Br2ClNO/c1-5-2-6(10)9(7(11)3-5)13-8(14)4-12/h2-3H,4H2,1H3,(H,13,14)
• InChIKey: MVANPTOKDQBBEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,6-dibromo-4-methylphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2,6-dibromo-4-methylphenyl)acetamide
• Synonyms: N1-(2,6-dibromo-4-methylphenyl)-2-chloroacetamide; 2-chloro-N-(2,6-dibromo-4-methylphenyl)acetamide

Database IDs

• CAS Number: 96686-53-2
• MDL Number: MFCD00120427
• PubChem SID: 162068240
• PubChem CID: 2063963

CALCULATED PROPERTIES

• Acid pKa: 11.796965
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7992265
• LogD (pH = 7.4): 3.79921
• Log P: 3.7992265
• Molar Refractivity: 65.961 cm^3
• Polarizability: 24.796675 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 2.587

Product Information

• Purity: 95%