1-(2-amino-5-bromophenyl)ethan-1-one

• ChemBase ID: 67929
• Molecular Formular: C8H8BrNO
• Molecular Mass: 214.05922
• Monoisotopic Mass: 212.97892588
• SMILES: C(=O)(C)c1c(ccc(c1)Br)N
• Canonical SMILES: Brc1ccc(c(c1)C(=O)C)N
• InChI: InChI=1S/C8H8BrNO/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,10H2,1H3
• InChIKey: JCGVHKOIDFMQER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-5-bromophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-amino-5-bromophenyl)ethanone
• Synonyms: 1-(2-Amino-5-bromophenyl)ethanone

Database IDs

• CAS Number: 29124-56-9
• MDL Number: MFCD09834638
• PubChem SID: 162033664
• PubChem CID: 11074746

CALCULATED PROPERTIES

• Acid pKa: 16.12153
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1205838
• LogD (pH = 7.4): 2.1207182
• Log P: 2.12072
• Molar Refractivity: 48.784 cm^3
• Polarizability: 18.034971 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%