potassium trifluoro(thiophen-2-yl)boranuide

• ChemBase ID: 143508
• Molecular Formular: C4H3BF3KS
• Molecular Mass: 190.0361296
• Monoisotopic Mass: 189.96376784
• SMILES: [B-](c1cccs1)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1cccs1)(F)F.[K+]
• InChI: InChI=1S/C4H3BF3S.K/c6-5(7,8)4-2-1-3-9-4;/h1-3H;/q-1;+1
• InChIKey: LXOCUYMZBWNQQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(thiophen-2-yl)boranuide
• IUPAC Traditional name: potassium trifluoro(thiophen-2-yl)boranuide
• Synonyms: Potassium thiophene-2-trifluoroborate; 2-噻吩三氟硼酸钾

Database IDs

• CAS Number: 906674-55-3
• MDL Number: MFCD04112719
• PubChem SID: 162237727
• PubChem CID: 44630027

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7236
• LogD (pH = 7.4): 1.7236
• Log P: 1.7236
• Molar Refractivity: 26.2439 cm^3
• Polarizability: 10.771596 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245-265 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: nwg
• 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

Product Information

• Empirical Formula (Hill Notation): C4H3BF3KS

DETAILS

Sigma Aldrich - 723797

Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Organotrifluoroborate involved in:
• A variety of cross-coupling reactions1, Negishi cross coupling2, Nickel-catalyzed cross-coupling3, and Suzuki cross-coupling4,5
• C-O activation of phenol derivatives6Organotrifluoroborates as versatile and stable boronic acid surrogates.