2-bromo-1-(pyridin-3-yl)ethan-1-one hydrobromide

• ChemBase ID: 74927
• Molecular Formular: C7H7Br2NO
• Molecular Mass: 280.94458
• Monoisotopic Mass: 278.88943785
• SMILES: n1cc(ccc1)C(=O)CBr.Br
• Canonical SMILES: BrCC(=O)c1cccnc1.Br
• InChI: InChI=1S/C7H6BrNO.BrH/c8-4-7(10)6-2-1-3-9-5-6;/h1-3,5H,4H2;1H
• InChIKey: WDTSYONULAZKIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(pyridin-3-yl)ethan-1-one hydrobromide
• IUPAC Traditional name: 2-bromo-1-(pyridin-3-yl)ethanone hydrobromide
• Synonyms: 2-Bromo-1-(3-pyridinyl)ethanone Hydrobromide; 3-Bromoacetylpyridine, Hydrobromide; 2-bromo-1-(pyridin-3-yl)ethan-1-one hydrobromide; 2-Bromo-1-pyridin-3-ylethan-1-one hydrobromide; 3-(Bromoacetyl)pyridine hydrobromide; 2-Bromo-1-(3-pyridyl)ethanone hydrobromide; 3-(Bromoacetyl)pyridine hydrobromide; 2-溴-1-(3-吡啶基)乙酮 氢溴酸盐; 3-(溴乙酰基)吡啶 氢溴酸盐

Database IDs

• CAS Number: 17694-68-7
• EC Number: 241-692-6
• MDL Number: MFCD00052182
• PubChem SID: 162039845
• PubChem CID: 2776234

CALCULATED PROPERTIES

• Acid pKa: 14.956641
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0289599
• LogD (pH = 7.4): 1.0359697
• Log P: 1.03606
• Molar Refractivity: 42.0406 cm^3
• Polarizability: 15.966774 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Crystalline Solid
• Melting Point: 192-197 °C; 192-197°C; 198 - 200°C; 200-203°C
• Hydrophobicity(logP): 0.733

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Linear Formula: C7H6BrNO · HBr

DETAILS

Sigma Aldrich - 704040

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - B679110

A useful synthetic intermediate.

REFERENCES

• Korosec, T., et al.: Bioorg. Med. Chem., 16, 209 (2008)