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

• ChemBase ID: 99658
• Molecular Formular: C7H5BrFNO
• Molecular Mass: 218.0231032
• Monoisotopic Mass: 216.95385401
• SMILES: n1c(c(cc(c1)Br)C(=O)C)F
• Canonical SMILES: Brc1cnc(c(c1)C(=O)C)F
• InChI: InChI=1S/C7H5BrFNO/c1-4(11)6-2-5(8)3-10-7(6)9/h2-3H,1H3
• InChIKey: NTEVXGZFBVJCAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1111637-74-1
• PubChem SID: 162085921
• PubChem CID: 40151906

CALCULATED PROPERTIES

• Acid pKa: 14.6195345
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6186061
• LogD (pH = 7.4): 1.6186061
• Log P: 1.6186061
• Molar Refractivity: 43.1578 cm^3
• Polarizability: 15.938724 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Light Sensitive/Store under Argon

Product Information

• Purity: 95+%; 98%