potassium butan-2-yltrifluoroboranuide

• ChemBase ID: 140748
• Molecular Formular: C4H9BF3K
• Molecular Mass: 164.0187696
• Monoisotopic Mass: 164.03864703
• SMILES: [B-](C(C)CC)(F)(F)F.[K+]
• Canonical SMILES: F[B-](C(CC)C)(F)F.[K+]
• InChI: InChI=1S/C4H9BF3.K/c1-3-4(2)5(6,7)8;/h4H,3H2,1-2H3;/q-1;+1
• InChIKey: WOHBSAAEEGTTTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium butan-2-yltrifluoroboranuide
• IUPAC Traditional name: potassium trifluoro(sec-butyl)boranuide
• Synonyms: Potassium sec-butyltrifluoroborate; 仲丁基三氟硼酸钾

Database IDs

• CAS Number: 958449-00-8
• MDL Number: MFCD08276880
• PubChem SID: 162234988; 24884885
• PubChem CID: 23697352

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0641
• LogD (pH = 7.4): 2.0641
• Log P: 2.0641
• Molar Refractivity: 23.3832 cm^3
• Polarizability: 9.755044 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

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H9BF3K

DETAILS

Sigma Aldrich - 667145

Packaging
1 g in glass bottle
Application
Organotrifluoroborate involved in direct alkylation of heteroaryls1 and Suzuki cross-coupling2Organotrifluoroborates as versatile and stable boronic acid surrogates.