1-(4-amino-3,5-dibromophenyl)ethan-1-one

• ChemBase ID: 797780
• Molecular Formular: C8H7Br2NO
• Molecular Mass: 292.95528
• Monoisotopic Mass: 290.88943785
• SMILES: C(=O)(C)c1cc(c(c(c1)Br)N)Br
• Canonical SMILES: CC(=O)c1cc(Br)c(c(c1)Br)N
• InChI: InChI=1S/C8H7Br2NO/c1-4(12)5-2-6(9)8(11)7(10)3-5/h2-3H,11H2,1H3
• InChIKey: GDOXBJMFPXRNPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-3,5-dibromophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-amino-3,5-dibromophenyl)ethanone
• Synonyms: 1-(4-Amino-3,5-dibromo-phenyl)-ethanone

Database IDs

• CAS Number: 22589-50-0

CALCULATED PROPERTIES

• Acid pKa: 16.36882
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.239462
• LogD (pH = 7.4): 2.2394724
• Log P: 2.2394726
• Molar Refractivity: 56.4068 cm^3
• Polarizability: 21.115307 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%