2-bromo-1-(pyridin-4-yl)ethan-1-one hydrobromide

• ChemBase ID: 80522
• Molecular Formular: C7H7Br2NO
• Molecular Mass: 280.94458
• Monoisotopic Mass: 278.88943785
• SMILES: n1ccc(cc1)C(=O)CBr.Br
• Canonical SMILES: BrCC(=O)c1ccncc1.Br
• InChI: InChI=1S/C7H6BrNO.BrH/c8-5-7(10)6-1-3-9-4-2-6;/h1-4H,5H2;1H
• InChIKey: RGALBQILADNMKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(pyridin-4-yl)ethan-1-one hydrobromide
• IUPAC Traditional name: 2-bromo-1-(pyridin-4-yl)ethanone hydrobromide
• Synonyms: 2-Bromo-1-(pyridin-4-yl)ethan-1-one hydrobromide; 4-(Bromoacetyl)pyridine hydrobromide; 2-bromo-1-(4-pyridinyl)-1-ethanone hydrobromide; 4-(Bromoacetyl)pyridine hydrobromide; 4-(溴乙酰基)吡啶溴酸盐

Database IDs

• CAS Number: 5349-17-7
• MDL Number: MFCD02681893
• PubChem SID: 162067642
• PubChem CID: 2776239

CALCULATED PROPERTIES

• Acid pKa: 15.210615
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0349061
• LogD (pH = 7.4): 1.0360454
• Log P: 1.03606
• Molar Refractivity: 42.0406 cm^3
• Polarizability: 15.966831 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 200°C dec.

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310

Product Information

• Purity: 90%; 98%