1-(2-bromopyridin-4-yl)ethan-1-one hydrobromide

• ChemBase ID: 83645
• Molecular Formular: C7H7Br2NO
• Molecular Mass: 280.94458
• Monoisotopic Mass: 278.88943785
• SMILES: n1c(cc(cc1)C(=O)C)Br.Br
• Canonical SMILES: Brc1nccc(c1)C(=O)C.Br
• InChI: InChI=1S/C7H6BrNO.BrH/c1-5(10)6-2-3-9-7(8)4-6;/h2-4H,1H3;1H
• InChIKey: RWYPZDWIYFUQKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromopyridin-4-yl)ethan-1-one hydrobromide
• IUPAC Traditional name: 1-(2-bromopyridin-4-yl)ethanone hydrobromide
• Synonyms: 1-(2-Bromopyridin-4-yl)ethan-1-one hydrobromide; 4-Acetyl-2-bromopyridine hydrobromide

Database IDs

• MDL Number: MFCD08282777
• PubChem SID: 162070762
• PubChem CID: 20138268

CALCULATED PROPERTIES

• Acid pKa: 15.682527
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2874951
• LogD (pH = 7.4): 1.2874955
• Log P: 1.2874955
• Molar Refractivity: 42.7689 cm^3
• Polarizability: 16.104803 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant