3-bromo-5-nitropyridin-4-yl trifluoromethanesulfonate

• ChemBase ID: 54606
• Molecular Formular: C6H2BrF3N2O5S
• Molecular Mass: 351.0546896
• Monoisotopic Mass: 349.88198883
• SMILES: c1(cncc(c1OS(=O)(=O)C(F)(F)F)[N+](=O)[O-])Br
• Canonical SMILES: Brc1cncc(c1OS(=O)(=O)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C6H2BrF3N2O5S/c7-3-1-11-2-4(12(13)14)5(3)17-18(15,16)6(8,9)10/h1-2H
• InChIKey: LCRZMDZBTAZZGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-nitropyridin-4-yl trifluoromethanesulfonate
• IUPAC Traditional name: 3-bromo-5-nitropyridin-4-yl trifluoromethanesulfonate
• Synonyms: 3-Bromo-5-nitropyridin-4-yl trifluoromethanesulfonate; 3-Bromo-5-nitropyridin-4-yl trifluoromethanesulfonate

Database IDs

• MDL Number: MFCD18803516
• PubChem SID: 162059369
• PubChem CID: 50987293

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6750202
• LogD (pH = 7.4): 2.6750207
• Log P: 2.6750207
• Molar Refractivity: 53.0282 cm^3
• Polarizability: 21.387157 Å^3
• Polar Surface Area: 99.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H2BrF3N2O5S

DETAILS

Sigma Aldrich - ADE000217

Other Notes
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