potassium [2,4-bis(trifluoromethyl)phenyl]trifluoroboranuide

• ChemBase ID: 99423
• Molecular Formular: C8H3BF9K
• Molecular Mass: 320.0043488
• Monoisotopic Mass: 319.98211616
• SMILES: [B-](c1c(cc(cc1)C(F)(F)F)C(F)(F)F)(F)(F)F.[K+]
• Canonical SMILES: FC(c1cc(ccc1[B-](F)(F)F)C(F)(F)F)(F)F.[K+]
• InChI: InChI=1S/C8H3BF9.K/c10-7(11,12)4-1-2-6(9(16,17)18)5(3-4)8(13,14)15;/h1-3H;/q-1;+1
• InChIKey: OXVQSBLFWHNZJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium [2,4-bis(trifluoromethyl)phenyl]trifluoroboranuide
• IUPAC Traditional name: potassium ion [2,4-bis(trifluoromethyl)phenyl]trifluoroboranuide; potassium [2,4-bis(trifluoromethyl)phenyl]trifluoroboranuide
• Synonyms: 2,4-Bis(trifluoromethyl)phenyltrifluoroborate potassium salt; Potassium 2,4-bis(trifluoromethyl)phenyltrifluoroborate

Database IDs

• CAS Number: 1150655-10-9
• MDL Number: MFCD07368252
• PubChem SID: 162085691
• PubChem CID: 44717658

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8953
• LogD (pH = 7.4): 3.8953
• Log P: 3.8953
• Molar Refractivity: 41.9256 cm^3
• Polarizability: 15.408399 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-178 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H3BF9K

DETAILS

Sigma Aldrich - 728861

Packaging
1, 5 g in glass bottle