potassium trifluoro(pyridin-4-yl)boranuide

• ChemBase ID: 143614
• Molecular Formular: C5H4BF3KN
• Molecular Mass: 184.9964696
• Monoisotopic Mass: 185.00259587
• SMILES: [B-](c1ccncc1)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1ccncc1)(F)F.[K+]
• InChI: InChI=1S/C5H4BF3N.K/c7-6(8,9)5-1-3-10-4-2-5;/h1-4H;/q-1;+1
• InChIKey: SLPOSOZRTRIRQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(pyridin-4-yl)boranuide
• IUPAC Traditional name: potassium trifluoro(pyridin-4-yl)boranuide
• Synonyms: Potassium pyridine-4-trifluoroborate

Database IDs

• CAS Number: 1111732-87-6
• MDL Number: MFCD09038543
• PubChem SID: 162237832
• PubChem CID: 25212881

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.014237195
• LogD (pH = 7.4): 0.7532522
• Log P: 0.8178
• Molar Refractivity: 27.8213 cm^3
• Polarizability: 11.098806 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-50 °C
• Flash Point: 140 °F; 60 °C

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C5H4BF3KN

DETAILS

Sigma Aldrich - 723568

Packaging
1, 5 g in glass bottle
Application
Organotrifluoroborate involved in:
• Cross-coupling with unactivated alkyl halides1
• C-O activation of phenol derivatives2
• Suzuki-Miyaura cross-coupling reactions3Organotrifluoroborates as versatile and stable boronic acid surrogates.