potassium trifluoro(5-methylthiophen-2-yl)boranuide

• ChemBase ID: 142809
• Molecular Formular: C5H5BF3KS
• Molecular Mass: 204.0627096
• Monoisotopic Mass: 203.9794179
• SMILES: [B-](c1ccc(s1)C)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1ccc(s1)C)(F)F.[K+]
• InChI: InChI=1S/C5H5BF3S.K/c1-4-2-3-5(10-4)6(7,8)9;/h2-3H,1H3;/q-1;+1
• InChIKey: SLHDDEQSKNIZEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(5-methylthiophen-2-yl)boranuide
• IUPAC Traditional name: potassium trifluoro(5-methylthiophen-2-yl)boranuide
• Synonyms: Potassium 5-methyl-2-thiophenetrifluoroborate; 5-甲基-2-噻吩三氟硼酸钾

Database IDs

• CAS Number: 871231-40-2
• MDL Number: MFCD07784364
• PubChem SID: 24884075; 162237035
• PubChem CID: 23682238

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.344
• LogD (pH = 7.4): 2.344
• Log P: 2.344
• Molar Refractivity: 31.3002 cm^3
• Polarizability: 12.475565 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >220 °C; >250 °C (dec., DSC)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• 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%
• Linear Formula: CH3C4H2SBF3K

DETAILS

Sigma Aldrich - 654949

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