potassium trifluoro[4-(trifluoromethyl)phenyl]boranuide

• ChemBase ID: 94407
• Molecular Formular: C7H4BF6K
• Molecular Mass: 252.0063792
• Monoisotopic Mass: 251.99473153
• SMILES: [K+].[B-](c1ccc(cc1)C(F)(F)F)(F)(F)F
• Canonical SMILES: F[B-](c1ccc(cc1)C(F)(F)F)(F)F.[K+]
• InChI: InChI=1S/C7H4BF6.K/c9-7(10,11)5-1-3-6(4-2-5)8(12,13)14;/h1-4H;/q-1;+1
• InChIKey: KVDSXGFQLXKOID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro[4-(trifluoromethyl)phenyl]boranuide
• IUPAC Traditional name: potassium ion trifluoro[4-(trifluoromethyl)phenyl]boranuide; potassium trifluoro[4-(trifluoromethyl)phenyl]boranuide
• Synonyms: Potassium [4-(trifluoromethyl)phenyl]trifluoroborate 96%; Potassium 4-(trifluoromethyl)phenyltrifluoroborate; Potassium trifluoro(4-(trifluoromethyl)phenyl)borate; 4-(三氟甲基)苯基三氟硼酸钾

Database IDs

• CAS Number: 166328-08-1
• MDL Number: MFCD04039955
• PubChem SID: 24880843; 162081061
• PubChem CID: 23679121

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0125
• LogD (pH = 7.4): 3.0125
• Log P: 3.0125
• Molar Refractivity: 35.9519 cm^3
• Polarizability: 13.5358 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C; 280-286°C

Safety Information

• Storage Warning: Irritant/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• 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: 95+%; 96%
• Linear Formula: F3CC6H5BF3K

DETAILS

Sigma Aldrich - 576131

Other Notes
Contains varying amounts of anhydride.
Packaging
1, 5 g in poly bottle
Protocols & Applications
Suzuki Cross-Coupling using Organotrifluoroborates as Potent Boronic Acid Surrogates