1-(2-amino-4-bromophenyl)ethan-1-one

• ChemBase ID: 289601
• Molecular Formular: C8H8BrNO
• Molecular Mass: 214.05922
• Monoisotopic Mass: 212.97892588
• SMILES: CC(=O)c1ccc(Br)cc1N
• Canonical SMILES: Brc1ccc(c(c1)N)C(=O)C
• InChI: InChI=1S/C8H8BrNO/c1-5(11)7-3-2-6(9)4-8(7)10/h2-4H,10H2,1H3
• InChIKey: RCGAXUAOILUCAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-4-bromophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-amino-4-bromophenyl)ethanone
• Synonyms: 1-(2-Amino-4-bromophenyl)ethanone

Database IDs

• CAS Number: 123858-51-5
• PubChem SID: 180675132
• PubChem CID: 14503614

CALCULATED PROPERTIES

• Acid pKa: 16.209661
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1206448
• LogD (pH = 7.4): 2.120719
• Log P: 2.12072
• Molar Refractivity: 48.784 cm^3
• Polarizability: 18.035004 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%