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

• ChemBase ID: 159864
• Molecular Formular: C8H9Br2NO
• Molecular Mass: 294.97116
• Monoisotopic Mass: 292.90508791
• SMILES: c1c(ccc(c1)C(=O)CN)Br.Br
• Canonical SMILES: NCC(=O)c1ccc(cc1)Br.Br
• InChI: InChI=1S/C8H8BrNO.BrH/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-4H,5,10H2;1H
• InChIKey: IEUQYTAJFZFBSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 151427-13-3
• PubChem SID: 162253999
• PubChem CID: 16465313

CALCULATED PROPERTIES

• Acid pKa: 18.230852
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.40364465
• LogD (pH = 7.4): 1.1233541
• Log P: 1.3755162
• Molar Refractivity: 47.4433 cm^3
• Polarizability: 18.385132 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO; Methanol
• Apperance: Light Yellow Solid

DETAILS

Toronto Research Chemicals - A601905

Intermediate in the preparation of Azumolene.