potassium (6-chloropyridin-3-yl)trifluoroboranuide

• ChemBase ID: 143568
• Molecular Formular: C5H3BClF3KN
• Molecular Mass: 219.4415296
• Monoisotopic Mass: 218.96362352
• SMILES: [B-](c1ccc(nc1)Cl)(F)(F)F.[K+]
• Canonical SMILES: Clc1ccc(cn1)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C5H3BClF3N.K/c7-5-2-1-4(3-11-5)6(8,9)10;/h1-3H;/q-1;+1
• InChIKey: TVBXAWSXJKYPGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (6-chloropyridin-3-yl)trifluoroboranuide
• IUPAC Traditional name: potassium (6-chloropyridin-3-yl)trifluoroboranuide
• Synonyms: Potassium 2-chloropyridine-5-trifluoroborate; Potassium 6-chloropyridine-3-trifluoroborate

Database IDs

• MDL Number: MFCD09993185
• PubChem SID: 162237786
• PubChem CID: 46867739

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7064905
• LogD (pH = 7.4): 1.7064999
• Log P: 1.7065
• Molar Refractivity: 33.6874 cm^3
• Polarizability: 13.153654 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298-303 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H3BClF3KN

DETAILS

Sigma Aldrich - 728837

Packaging
1 g in glass bottle