N-(3-bromophenyl)-2-chloroacetamide

• ChemBase ID: 27055
• Molecular Formular: C8H7BrClNO
• Molecular Mass: 248.50428
• Monoisotopic Mass: 246.93995353
• SMILES: C(=O)(Nc1cc(Br)ccc1)CCl
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)Br
• InChI: InChI=1S/C8H7BrClNO/c9-6-2-1-3-7(4-6)11-8(12)5-10/h1-4H,5H2,(H,11,12)
• InChIKey: IVMANMCCQZCARP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2564-03-6
• MDL Number: MFCD00028175
• PubChem SID: 160990362
• PubChem CID: 3975522

CALCULATED PROPERTIES

• Acid pKa: 13.249216
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5170527
• LogD (pH = 7.4): 2.517052
• Log P: 2.5170527
• Molar Refractivity: 53.297 cm^3
• Polarizability: 19.972864 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false