5-bromo-3-fluoro-2-(trifluoromethyl)pyridine

• ChemBase ID: 59450
• Molecular Formular: C6H2BrF4N
• Molecular Mass: 243.9843928
• Monoisotopic Mass: 242.93067395
• SMILES: c1(c(cc(cn1)Br)F)C(F)(F)F
• Canonical SMILES: Brc1cnc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C6H2BrF4N/c7-3-1-4(8)5(12-2-3)6(9,10)11/h1-2H
• InChIKey: ZYPJKTSNQGVERF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-fluoro-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 5-bromo-3-fluoro-2-(trifluoromethyl)pyridine
• Synonyms: 5-Bromo-3-fluoro-2-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 1262412-30-5
• MDL Number: MFCD16875531
• PubChem SID: 162064213
• PubChem CID: 54772300

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9307268
• LogD (pH = 7.4): 2.9307268
• Log P: 2.9307268
• Molar Refractivity: 37.342 cm^3
• Polarizability: 13.958843 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%