4-bromo-3-(trifluoromethyl)pyridine

• ChemBase ID: 814498
• Molecular Formular: C6H3BrF3N
• Molecular Mass: 225.9939296
• Monoisotopic Mass: 224.94009576
• SMILES: n1cc(c(cc1)Br)C(F)(F)F
• Canonical SMILES: Brc1ccncc1C(F)(F)F
• InChI: InChI=1S/C6H3BrF3N/c7-5-1-2-11-3-4(5)6(8,9)10/h1-3H
• InChIKey: RLVNVSDFDCYSAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(trifluoromethyl)pyridine
• IUPAC Traditional name: 4-bromo-3-(trifluoromethyl)pyridine
• Synonyms: 4-bromo-3-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 1060801-89-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4008777
• LogD (pH = 7.4): 2.402158
• Log P: 2.4021745
• Molar Refractivity: 37.4976 cm^3
• Polarizability: 13.9384775 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%