potassium (2,6-difluorophenyl)trifluoroboranuide

• ChemBase ID: 139566
• Molecular Formular: C6H3BF5K
• Molecular Mass: 219.989336
• Monoisotopic Mass: 219.98850328
• SMILES: [B-](c1c(cccc1F)F)(F)(F)F.[K+]
• Canonical SMILES: Fc1cccc(c1[B-](F)(F)F)F.[K+]
• InChI: InChI=1S/C6H3BF5.K/c8-4-2-1-3-5(9)6(4)7(10,11)12;/h1-3H;/q-1;+1
• InChIKey: XUCOCDVVPJFGSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (2,6-difluorophenyl)trifluoroboranuide
• IUPAC Traditional name: potassium (2,6-difluorophenyl)trifluoroboranuide
• Synonyms: Potassium 2,6-difluorophenyltrifluoroborate; 2,6-二氟苯基三氟硼酸钾

Database IDs

• CAS Number: 267006-25-7
• MDL Number: MFCD05865179
• PubChem SID: 24881726; 162233814
• PubChem CID: 23677741

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4087
• LogD (pH = 7.4): 2.4087
• Log P: 2.4087
• Molar Refractivity: 30.411 cm^3
• Polarizability: 11.744537 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: F2C6H3BF3K

DETAILS

Sigma Aldrich - 597929

Packaging
5 g in poly bottle
Application
Reactant for:
• Iron-promoted hydrolysis1
• Microwave-accelerated cross-coupling reactions2
• Ligand- and base-free Suzuki-Miyaura cross-coupling under microwave irradiation3
• Microwave-assisted amination4
Protocols & Applications
Suzuki Cross-Coupling using Organotrifluoroborates as Potent Boronic Acid Surrogates