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

• ChemBase ID: 26933
• Molecular Formular: C8H6BrCl2NO
• Molecular Mass: 282.94934
• Monoisotopic Mass: 280.90098118
• SMILES: N(c1c(cc(cc1)Br)Cl)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1Cl)Br
• InChI: InChI=1S/C8H6BrCl2NO/c9-5-1-2-7(6(11)3-5)12-8(13)4-10/h1-3H,4H2,(H,12,13)
• InChIKey: CHGAKXUQWOXUKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 195372-57-7
• MDL Number: MFCD00157385
• PubChem SID: 160990240
• PubChem CID: 3303442

CALCULATED PROPERTIES

• Acid pKa: 12.178472
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1210973
• LogD (pH = 7.4): 3.1210904
• Log P: 3.1210973
• Molar Refractivity: 58.1018 cm^3
• Polarizability: 21.972237 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.848

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%