1-(2-amino-3-bromophenyl)ethan-1-one

• ChemBase ID: 797871
• Molecular Formular: C8H8BrNO
• Molecular Mass: 214.05922
• Monoisotopic Mass: 212.97892588
• SMILES: C(=O)(C)c1c(c(ccc1)Br)N
• Canonical SMILES: CC(=O)c1cccc(c1N)Br
• InChI: InChI=1S/C8H8BrNO/c1-5(11)6-3-2-4-7(9)8(6)10/h2-4H,10H2,1H3
• InChIKey: DCHRSZPALFRBOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-3-bromophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-amino-3-bromophenyl)ethanone
• Synonyms: 1-(2-Amino-3-bromo-phenyl)-ethanone

Database IDs

• CAS Number: 808760-02-3

CALCULATED PROPERTIES

• Acid pKa: 16.14164
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.120683
• LogD (pH = 7.4): 2.1207194
• Log P: 2.12072
• Molar Refractivity: 48.784 cm^3
• Polarizability: 18.039623 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%