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

• ChemBase ID: 796240
• Molecular Formular: C8H7Br2NO
• Molecular Mass: 292.95528
• Monoisotopic Mass: 290.88943785
• SMILES: C(C(=O)c1cc(cc(c1)Br)Br)N
• Canonical SMILES: NCC(=O)c1cc(Br)cc(c1)Br
• InChI: InChI=1S/C8H7Br2NO/c9-6-1-5(8(12)4-11)2-7(10)3-6/h1-3H,4,11H2
• InChIKey: GCMLTEYVXWXTGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3,5-dibromophenyl)ethan-1-one
• IUPAC Traditional name: 2-amino-1-(3,5-dibromophenyl)ethanone
• Synonyms: 2-amino-3,5-dibromoacetophenone

Database IDs

• CAS Number: 13445-89-1

CALCULATED PROPERTIES

• Acid pKa: 18.032171
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3935965
• LogD (pH = 7.4): 1.905315
• Log P: 2.1442688
• Molar Refractivity: 55.0661 cm^3
• Polarizability: 21.437502 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%