potassium trifluoro(6-nitropyridin-3-yl)boranuide

• ChemBase ID: 144271
• Molecular Formular: C5H3BF3KN2O2
• Molecular Mass: 229.9940296
• Monoisotopic Mass: 229.98767409
• SMILES: [B-](c1ccc(nc1)[N+](=O)[O-])(F)(F)F.[K+]
• Canonical SMILES: [O-][N+](=O)c1ccc(cn1)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C5H3BF3N2O2.K/c7-6(8,9)4-1-2-5(10-3-4)11(12)13;/h1-3H;/q-1;+1
• InChIKey: VLOXXEBAPQZZQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(6-nitropyridin-3-yl)boranuide
• IUPAC Traditional name: potassium trifluoro(6-nitropyridin-3-yl)boranuide
• Synonyms: Potassium 2-nitropyridinyl-5-trifluoroborate

Database IDs

• MDL Number: MFCD09993329
• PubChem SID: 162238486
• PubChem CID: 71311071

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.47
• LogD (pH = 7.4): 1.47
• Log P: 1.47
• Molar Refractivity: 35.4595 cm^3
• Polarizability: 13.283535 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238-243 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C5H3BF3KN2O2

DETAILS

Sigma Aldrich - 738492

Packaging
1 g in glass bottle
500 mg in glass bottle