5-bromo-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridine

• ChemBase ID: 813826
• Molecular Formular: C9H7BrF3NO2
• Molecular Mass: 298.0565896
• Monoisotopic Mass: 296.96122513
• SMILES: n1c(ccc(c1)Br)C1(OCCO1)C(F)(F)F
• Canonical SMILES: Brc1ccc(nc1)C1(OCCO1)C(F)(F)F
• InChI: InChI=1S/C9H7BrF3NO2/c10-6-1-2-7(14-5-6)8(9(11,12)13)15-3-4-16-8/h1-2,5H,3-4H2
• InChIKey: WTAHWGFXVJFBAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridine
• IUPAC Traditional name: 5-bromo-2-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridine
• Synonyms: 5-bromo-2-(2-(trifluoromethyl)-1,3-dioxolan-2-yl)pyridine

Database IDs

• CAS Number: 1060813-22-0

CALCULATED PROPERTIES

• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0827258
• LogD (pH = 7.4): 3.0827339
• Log P: 3.0827339
• Molar Refractivity: 52.0888 cm^3
• Polarizability: 20.155428 Å^3

PROPERTIES

Product Information

• Purity: 98%