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

• ChemBase ID: 289676
• Molecular Formular: C6H2BrF3N2O2
• Molecular Mass: 270.9914896
• Monoisotopic Mass: 269.92517397
• SMILES: FC(c1cc([N+](=O)[O-])cnc1Br)(F)F
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C6H2BrF3N2O2/c7-5-4(6(8,9)10)1-3(2-11-5)12(13)14/h1-2H
• InChIKey: WHTGDIMWBUVWJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 956104-42-0
• PubChem SID: 180675207
• PubChem CID: 53486350

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5476806
• LogD (pH = 7.4): 2.5476806
• Log P: 2.5476806
• Molar Refractivity: 44.6603 cm^3
• Polarizability: 16.212776 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%