1-(5-bromo-6-chloro-2-methylpyridin-3-yl)ethan-1-one

• ChemBase ID: 45103
• Molecular Formular: C8H7BrClNO
• Molecular Mass: 248.50428
• Monoisotopic Mass: 246.93995353
• SMILES: n1c(c(cc(c1C)C(=O)C)Br)Cl
• Canonical SMILES: CC(=O)c1cc(Br)c(nc1C)Cl
• InChI: InChI=1S/C8H7BrClNO/c1-4-6(5(2)12)3-7(9)8(10)11-4/h3H,1-2H3
• InChIKey: ZNUVOUZCQNRYGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-6-chloro-2-methylpyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-bromo-6-chloro-2-methylpyridin-3-yl)ethanone
• Synonyms: 1-(5-Bromo-6-chloro-2-methyl-3-pyridinyl)-1-ethanone

Database IDs

• MDL Number: MFCD12922686
• PubChem SID: 162049866
• PubChem CID: 45588367

CALCULATED PROPERTIES

• Acid pKa: 15.629455
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0375652
• LogD (pH = 7.4): 2.0375655
• Log P: 2.0375655
• Molar Refractivity: 52.3843 cm^3
• Polarizability: 19.848038 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49 °C; 47-49°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%