potassium (2,5-dimethylthiophen-3-yl)trifluoroboranuide

• ChemBase ID: 143245
• Molecular Formular: C6H7BF3KS
• Molecular Mass: 218.0892896
• Monoisotopic Mass: 217.99506796
• SMILES: [B-](c1cc(sc1C)C)(F)(F)F.[K+]
• Canonical SMILES: Cc1cc(c(s1)C)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C6H7BF3S.K/c1-4-3-6(5(2)11-4)7(8,9)10;/h3H,1-2H3;/q-1;+1
• InChIKey: QYDFOHWZTTWDDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (2,5-dimethylthiophen-3-yl)trifluoroboranuide
• IUPAC Traditional name: potassium (2,5-dimethylthiophen-3-yl)trifluoroboranuide
• Synonyms: Potassium 2,5-dimethylthiophene-3-trifluoroborate; 2,5-二甲基噻吩-3-三氟硼酸钾

Database IDs

• CAS Number: 1294455-24-5
• MDL Number: MFCD12922970
• PubChem SID: 162237466
• PubChem CID: 45588205

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0399
• LogD (pH = 7.4): 3.0399
• Log P: 3.0399
• Molar Refractivity: 37.1966 cm^3
• Polarizability: 14.178173 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-222 °C

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36/37/39-45; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H312 + H332-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H7BF3KS

DETAILS

Sigma Aldrich - 711136

Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Reactant for:
• Preparation of diarylethanones via palladium-catalyzed carbonylative Suzuki coupling reaction with benzyl halides in aqueous media1