2-(3-bromophenyl)-2-chloroacetamide

• ChemBase ID: 245038
• Molecular Formular: C8H7BrClNO
• Molecular Mass: 248.50428
• Monoisotopic Mass: 246.93995353
• SMILES: C(=O)(C(c1cc(Br)ccc1)Cl)N
• Canonical SMILES: NC(=O)C(c1cccc(c1)Br)Cl
• InChI: InChI=1S/C8H7BrClNO/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7H,(H2,11,12)
• InChIKey: KTHWSEHUPPUODI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-2-chloroacetamide
• IUPAC Traditional name: 2-(3-bromophenyl)-2-chloroacetamide
• Synonyms: 2-(3-bromophenyl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD16694372
• PubChem SID: 164300948
• PubChem CID: 54012482

CALCULATED PROPERTIES

• Acid pKa: 12.422807
• 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: 19.981197 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 2.13

Product Information

• Purity: 95%