1-(4-amino-3-bromophenyl)ethan-1-one

• ChemBase ID: 293933
• Molecular Formular: C8H8BrNO
• Molecular Mass: 214.05922
• Monoisotopic Mass: 212.97892588
• SMILES: CC(=O)c1ccc(N)c(Br)c1
• Canonical SMILES: CC(=O)c1ccc(c(c1)Br)N
• InChI: InChI=1S/C8H8BrNO/c1-5(11)6-2-3-8(10)7(9)4-6/h2-4H,10H2,1H3
• InChIKey: ASMVJBACZFHISI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-3-bromophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-amino-3-bromophenyl)ethanone
• Synonyms: 1-(4-Amino-3-bromo-phenyl)-ethanone; 1-(4-Amino-3-bromophenyl)ethanone

Database IDs

• CAS Number: 56759-32-1
• MDL Number: MFCD00272386
• PubChem SID: 180679464
• PubChem CID: 1515281

CALCULATED PROPERTIES

• Acid pKa: 16.482075
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4706233
• LogD (pH = 7.4): 1.4707187
• Log P: 1.47072
• Molar Refractivity: 48.784 cm^3
• Polarizability: 18.038013 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%