potassium 1-benzothiophen-2-yltrifluoroboranuide

• ChemBase ID: 143123
• Molecular Formular: C8H5BF3KS
• Molecular Mass: 240.0948096
• Monoisotopic Mass: 239.9794179
• SMILES: [B-](c1cc2ccccc2s1)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1cc2c(s1)cccc2)(F)F.[K+]
• InChI: InChI=1S/C8H5BF3S.K/c10-9(11,12)8-5-6-3-1-2-4-7(6)13-8;/h1-5H;/q-1;+1
• InChIKey: ARGVKIMBMAAMJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 1-benzothiophen-2-yltrifluoroboranuide
• IUPAC Traditional name: potassium 1-benzothiophen-2-yltrifluoroboranuide
• Synonyms: Potassium 2-benzothiophenetrifluoroborate; Potassium benzothiophene-2-trifluoroborate; Potassium benzo[b]thiophen-2-yl-2-trifluoroborate; 苯并[b]噻吩-2-基-2-三氟硼酸钾

Database IDs

• CAS Number: 661465-45-8
• MDL Number: MFCD11052670
• PubChem SID: 162237345
• PubChem CID: 45479882

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8
• LogD (pH = 7.4): 2.8
• Log P: 2.8
• Molar Refractivity: 42.4782 cm^3
• Polarizability: 17.960667 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• 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

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H5BF3KS

DETAILS

Sigma Aldrich - 717509

Packaging
1 g in glass bottle
500 mg in glass bottle