potassium (4-tert-butylphenyl)trifluoroboranuide

• ChemBase ID: 94405
• Molecular Formular: C10H13BF3K
• Molecular Mass: 240.1147296
• Monoisotopic Mass: 240.06994716
• SMILES: [K+].[B-](c1ccc(cc1)C(C)(C)C)(F)(F)F
• Canonical SMILES: F[B-](c1ccc(cc1)C(C)(C)C)(F)F.[K+]
• InChI: InChI=1S/C10H13BF3.K/c1-10(2,3)8-4-6-9(7-5-8)11(12,13)14;/h4-7H,1-3H3;/q-1;+1
• InChIKey: RQPOMNZPBPIWDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (4-tert-butylphenyl)trifluoroboranuide
• IUPAC Traditional name: potassium (4-tert-butylphenyl)trifluoroboranuide; potassium ion (4-tert-butylphenyl)trifluoroboranuide
• Synonyms: Potassium 4-tert-butylphenyltrifluoroborate; Potassium (4-tert-butylphenyl)trifluoroborate 96%; 4-叔丁基苯基三氟硼酸钾

Database IDs

• CAS Number: 423118-47-2
• MDL Number: MFCD06659940
• PubChem SID: 162081059; 24884058
• PubChem CID: 23687452

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7569
• LogD (pH = 7.4): 3.7569
• Log P: 3.7569
• Molar Refractivity: 48.6441 cm^3
• Polarizability: 19.066572 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >230 °C(lit.); >230°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95%
• Linear Formula: C4H9C6H4BF3K

DETAILS

Sigma Aldrich - 654728

Packaging
1, 10 g in poly bottle
Protocols & Applications
Suzuki Cross-Coupling using Organotrifluoroborates as Potent Boronic Acid Surrogates