potassium [3,5-bis(trifluoromethyl)phenyl]trifluoroboranuide

• ChemBase ID: 94417
• Molecular Formular: C8H3BF9K
• Molecular Mass: 320.0043488
• Monoisotopic Mass: 319.98211616
• SMILES: [K+].[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(F)(F)F
• Canonical SMILES: F[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(F)F.[K+]
• InChI: InChI=1S/C8H3BF9.K/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16,17)18;/h1-3H;/q-1;+1
• InChIKey: WCHMTVMZBOZGCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium [3,5-bis(trifluoromethyl)phenyl]trifluoroboranuide
• IUPAC Traditional name: potassium ion [3,5-bis(trifluoromethyl)phenyl]trifluoroboranuide; potassium [3,5-bis(trifluoromethyl)phenyl]trifluoroboranuide
• Synonyms: Potassium 3,5-bis(trifluoromethyl)phenytrifluoroborate; Potassium [3,5-bis(trifluoromethyl)phenyl]trifluoroborate 96%; Potassium 3,5-bis(trifluoromethyl)phenyltrifluoroborate; 3,5-双(三氟甲基)苯基三氟硼酸钾

Database IDs

• CAS Number: 166328-09-2
• MDL Number: MFCD03701625
• PubChem SID: 24874749; 162081071
• PubChem CID: 23668091

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8953
• LogD (pH = 7.4): 3.8953
• Log P: 3.8953
• Molar Refractivity: 41.9256 cm^3
• Polarizability: 15.407273 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Linear Formula: (CF3)2C6H3BF3K

DETAILS

Sigma Aldrich - 571563

Packaging
1 g in poly bottle
Protocols & Applications
Suzuki Cross-Coupling using Organotrifluoroborates as Potent Boronic Acid Surrogates