1-(5-bromo-2-chloropyridin-3-yl)ethan-1-one

• ChemBase ID: 50597
• Molecular Formular: C7H5BrClNO
• Molecular Mass: 234.4777
• Monoisotopic Mass: 232.92430347
• SMILES: c1(cnc(c(c1)C(=O)C)Cl)Br
• Canonical SMILES: Brc1cnc(c(c1)C(=O)C)Cl
• InChI: InChI=1S/C7H5BrClNO/c1-4(11)6-2-5(8)3-10-7(6)9/h2-3H,1H3
• InChIKey: SQKOULMBBLJIKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-2-chloropyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-bromo-2-chloropyridin-3-yl)ethanone
• Synonyms: 1-(5-Bromo-2-chloropyridin-3-yl)ethanone; 1-(5-Bromo-2-chloropyridin-3-yl)ethanone

Database IDs

• CAS Number: 886365-47-5
• MDL Number: MFCD08436181
• PubChem SID: 162055360
• PubChem CID: 25417865

CALCULATED PROPERTIES

• Acid pKa: 14.9814625
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9061954
• LogD (pH = 7.4): 1.9061954
• Log P: 1.9061954
• Molar Refractivity: 47.7928 cm^3
• Polarizability: 18.114021 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H5BrClNO

DETAILS

Sigma Aldrich - ADE000790

Other Notes
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