2-bromo-N-phenylacetamide

• ChemBase ID: 57271
• Molecular Formular: C8H8BrNO
• Molecular Mass: 214.05922
• Monoisotopic Mass: 212.97892588
• SMILES: C(=O)(Nc1ccccc1)CBr
• Canonical SMILES: BrCC(=O)Nc1ccccc1
• InChI: InChI=1S/C8H8BrNO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
• InChIKey: DCPLOIFDMMEBQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-phenylacetamide
• IUPAC Traditional name: 2-bromoacetanilide
• Synonyms: 2-Bromo-N-phenylacetamide; 2-Bromo-N-phenyl-acetamide

Database IDs

• CAS Number: 5326-87-4
• MDL Number: MFCD00462518
• PubChem SID: 162062034
• PubChem CID: 94818

CALCULATED PROPERTIES

• Acid pKa: 13.678116
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9337952
• LogD (pH = 7.4): 1.9337951
• Log P: 1.9337952
• Molar Refractivity: 48.6577 cm^3
• Polarizability: 17.952051 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

Product Information

• Purity: 98%