2-bromo-3,5,6-trifluoropyridine

• ChemBase ID: 50867
• Molecular Formular: C5HBrF3N
• Molecular Mass: 211.9673496
• Monoisotopic Mass: 210.9244457
• SMILES: c1(c(cc(c(n1)F)F)F)Br
• Canonical SMILES: Fc1cc(F)c(nc1F)Br
• InChI: InChI=1S/C5HBrF3N/c6-4-2(7)1-3(8)5(9)10-4/h1H
• InChIKey: GTOTXPOTRNIDLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,5,6-trifluoropyridine
• IUPAC Traditional name: 2-bromo-3,5,6-trifluoropyridine
• Synonyms: 2-Bromo-3,5,6-trifluoropyridine

Database IDs

• CAS Number: 1186194-66-0
• MDL Number: MFCD12031583
• PubChem SID: 162055630
• PubChem CID: 45790725

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5518844
• LogD (pH = 7.4): 2.5518844
• Log P: 2.5518844
• Molar Refractivity: 34.03 cm^3
• Polarizability: 12.19652 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%