N-(3-bromophenyl)acetamide

• ChemBase ID: 57318
• Molecular Formular: C8H8BrNO
• Molecular Mass: 214.05922
• Monoisotopic Mass: 212.97892588
• SMILES: C(=O)(Nc1cc(Br)ccc1)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)Br
• InChI: InChI=1S/C8H8BrNO/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,1H3,(H,10,11)
• InChIKey: XXHOHJTVFUJJMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-bromophenyl)acetamide
• IUPAC Traditional name: 3-bromoacetanilide
• Synonyms: N-(3-Bromophenyl)acetamide

Database IDs

• CAS Number: 621-38-5
• MDL Number: MFCD00461391
• PubChem SID: 162062081
• PubChem CID: 12123

CALCULATED PROPERTIES

• Acid pKa: 14.093439
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9797088
• LogD (pH = 7.4): 1.9797087
• Log P: 1.9797088
• Molar Refractivity: 48.5438 cm^3
• Polarizability: 18.037983 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false