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

• ChemBase ID: 51596
• Molecular Formular: C7H5BrFNO
• Molecular Mass: 218.0231032
• Monoisotopic Mass: 216.95385401
• SMILES: c1(cnc(c(c1)F)C(=O)C)Br
• Canonical SMILES: Brc1cnc(c(c1)F)C(=O)C
• InChI: InChI=1S/C7H5BrFNO/c1-4(11)7-6(9)2-5(8)3-10-7/h2-3H,1H3
• InChIKey: UJKOXVSYARTOMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1160936-52-6
• MDL Number: MFCD13689180
• PubChem SID: 162056359
• PubChem CID: 49761582

CALCULATED PROPERTIES

• Acid pKa: 14.14376
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6105256
• LogD (pH = 7.4): 1.6105257
• Log P: 1.6105258
• Molar Refractivity: 41.7711 cm^3
• Polarizability: 15.942903 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): C7H5BrFNO

DETAILS

Sigma Aldrich - ADE000139

Other Notes
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