potassium trifluoro(4-fluorophenyl)boranuide

• ChemBase ID: 100550
• Molecular Formular: C6H4BF4K
• Molecular Mass: 201.9988728
• Monoisotopic Mass: 201.99792509
• SMILES: Fc1ccc(cc1)[B-](F)(F)F.[K+]
• Canonical SMILES: Fc1ccc(cc1)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C6H4BF4.K/c8-6-3-1-5(2-4-6)7(9,10)11;/h1-4H;/q-1;+1
• InChIKey: PXKNUQDMYBUYSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(4-fluorophenyl)boranuide
• IUPAC Traditional name: potassium ion trifluoro(4-fluorophenyl)boranuide; potassium trifluoro(4-fluorophenyl)boranuide
• Synonyms: Potassium (4-fluorophenyl)trifluoroborate; 4-Fluorobenzenetrifluoroboric acid potassium salt; 4-Fluorophenyltrifluoroboric acid potassium salt; Potassium 4-fluorophenyltrifluoroborate; 4-氟苯基三氟硼酸钾

Database IDs

• CAS Number: 192863-35-7
• EC Number: 000-000-0
• MDL Number: MFCD01318170
• Beilstein Number: 7783544
• PubChem SID: 24881416; 162086641
• PubChem CID: 23677644

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2692
• LogD (pH = 7.4): 2.2692
• Log P: 2.2692
• Molar Refractivity: 30.1946 cm^3
• Polarizability: 11.779006 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290-292°C; 297 °C (dec.)(lit.); 297(dec.)°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
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: FC6H4BF3K

DETAILS

Sigma Aldrich - 592846

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