2-(4-bromophenyl)-2-chloroacetamide

• ChemBase ID: 270963
• Molecular Formular: C8H7BrClNO
• Molecular Mass: 248.50428
• Monoisotopic Mass: 246.93995353
• SMILES: C(=O)(C(c1ccc(cc1)Br)Cl)N
• Canonical SMILES: ClC(c1ccc(cc1)Br)C(=O)N
• InChI: InChI=1S/C8H7BrClNO/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,(H2,11,12)
• InChIKey: FOLWCGJZWPBJNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-2-chloroacetamide
• IUPAC Traditional name: 2-(4-bromophenyl)-2-chloroacetamide
• Synonyms: 2-(4-bromophenyl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD02077565
• PubChem SID: 164326873
• PubChem CID: 4299726

CALCULATED PROPERTIES

• Acid pKa: 12.42285
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2122376
• LogD (pH = 7.4): 2.2122412
• Log P: 2.2122376
• Molar Refractivity: 51.1998 cm^3
• Polarizability: 19.98117 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.13

Product Information

• Purity: 95%