potassium trifluoro[4-(methylsulfanyl)phenyl]boranuide

• ChemBase ID: 139810
• Molecular Formular: C7H7BF3KS
• Molecular Mass: 230.0999896
• Monoisotopic Mass: 229.99506796
• SMILES: [B-](c1ccc(cc1)SC)(F)(F)F.[K+]
• Canonical SMILES: CSc1ccc(cc1)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C7H7BF3S.K/c1-12-7-4-2-6(3-5-7)8(9,10)11;/h2-5H,1H3;/q-1;+1
• InChIKey: RXGCQQOLNQOSLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro[4-(methylsulfanyl)phenyl]boranuide
• IUPAC Traditional name: potassium trifluoro[4-(methylsulfanyl)phenyl]boranuide
• Synonyms: Potassium 4-(methylthio)phenyltrifluoroborate; 4-(甲基硫代)苯基三氟硼酸钾

Database IDs

• CAS Number: 871231-43-5
• MDL Number: MFCD07784379
• PubChem SID: 162234058; 24884264
• PubChem CID: 23697344

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.785
• LogD (pH = 7.4): 2.785
• Log P: 2.785
• Molar Refractivity: 42.7371 cm^3
• Polarizability: 16.72682 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

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: 95%
• Empirical Formula (Hill Notation): C7H7BF3KS

DETAILS

Sigma Aldrich - 657115

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