potassium trifluoro(methyl)boranuide

• ChemBase ID: 98002
• Molecular Formular: CH3BF3K
• Molecular Mass: 121.9390296
• Monoisotopic Mass: 121.99169684
• SMILES: [B-](F)(F)(C)F.[K+]
• Canonical SMILES: C[B-](F)(F)F.[K+]
• InChI: InChI=1S/CH3BF3.K/c1-2(3,4)5;/h1H3;/q-1;+1
• InChIKey: XMQFVHVGFQJMFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(methyl)boranuide
• IUPAC Traditional name: potassium ion trifluoro(methyl)boranuide; potassium trifluoro(methyl)boranuide
• Synonyms: Potassium methyltrifluoroborate; Potassium methyltrifluoroborate; 甲基三氟硼酸钾

Database IDs

• CAS Number: 13862-28-7
• MDL Number: MFCD08276757
• PubChem SID: 162084476; 24882895
• PubChem CID: 23692566

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.5392
• LogD (pH = 7.4): 0.5392
• Log P: 0.5392
• Molar Refractivity: 9.8292 cm^3
• Polarizability: 4.5434866 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-183 °C; 168-183°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Impurities: ≤2 mol water
• Empirical Formula (Hill Notation): CH3BF3K

DETAILS

Sigma Aldrich - 637890

Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Preparation of modified purines via palladium-catalyzed cross-coupling reactions with halopurines1
• Suzuki-Miyaura cross-coupling reactions with aryl chlorides2
Protocols & Applications
Suzuki Cross-Coupling using Organotrifluoroborates as Potent Boronic Acid Surrogates