potassium (4-acetylphenyl)trifluoroboranuide

• ChemBase ID: 142736
• Molecular Formular: C8H7BF3KO
• Molecular Mass: 226.0450896
• Monoisotopic Mass: 226.01791158
• SMILES: [B-](c1ccc(cc1)C(=O)C)(F)(F)F.[K+]
• Canonical SMILES: CC(=O)c1ccc(cc1)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C8H7BF3O.K/c1-6(13)7-2-4-8(5-3-7)9(10,11)12;/h2-5H,1H3;/q-1;+1
• InChIKey: JRUXIRSHKHCTTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (4-acetylphenyl)trifluoroboranuide
• IUPAC Traditional name: potassium (4-acetylphenyl)trifluoroboranuide
• Synonyms: Potassium 4-acetylphenyltrifluoroborate; 4-乙酰苯基三氟硼酸钾

Database IDs

• CAS Number: 252726-24-2
• MDL Number: MFCD07784376
• PubChem SID: 162236962; 24884259
• PubChem CID: 23665673

CALCULATED PROPERTIES

• Acid pKa: 16.405907
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4382
• LogD (pH = 7.4): 1.4382
• Log P: 1.4382
• Molar Refractivity: 40.381 cm^3
• Polarizability: 15.654103 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290 °C (dec.)

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

• Purity: 97%
• Empirical Formula (Hill Notation): C8H7BF3KO

DETAILS

Sigma Aldrich - 657050

Packaging
1, 5 g in poly bottle
Protocols & Applications
Suzuki Cross-Coupling using Organotrifluoroborates as Potent Boronic Acid Surrogates