potassium trifluoro[2-fluoro-4-(trifluoromethyl)phenyl]boranuide

• ChemBase ID: 99419
• Molecular Formular: C7H3BF7K
• Molecular Mass: 269.9968424
• Monoisotopic Mass: 269.98530972
• SMILES: [B-](c1c(cc(cc1)C(F)(F)F)F)(F)(F)F.[K+]
• Canonical SMILES: Fc1cc(ccc1[B-](F)(F)F)C(F)(F)F.[K+]
• InChI: InChI=1S/C7H3BF7.K/c9-6-3-4(7(10,11)12)1-2-5(6)8(13,14)15;/h1-3H;/q-1;+1
• InChIKey: NKFIFIUHQRJHJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro[2-fluoro-4-(trifluoromethyl)phenyl]boranuide
• IUPAC Traditional name: potassium ion trifluoro[2-fluoro-4-(trifluoromethyl)phenyl]boranuide; potassium trifluoro[2-fluoro-4-(trifluoromethyl)phenyl]boranuide
• Synonyms: Potassium [2-fluoro-4-(trifluoromethyl)phenyl]trifluoroborate; Potassium 2-fluoro-4-(trifluoromethyl)phenyltrifluoroborate

Database IDs

• CAS Number: 1150655-12-1
• MDL Number: MFCD07781236
• PubChem SID: 162085687
• PubChem CID: 44717656

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.152
• LogD (pH = 7.4): 3.152
• Log P: 3.152
• Molar Refractivity: 36.1683 cm^3
• Polarizability: 13.554756 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278-291 °C

Safety Information

• Storage Warning: Harmful/Irritant
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C7H3BF7K

DETAILS

Sigma Aldrich - 731617

Packaging
1, 5 g in glass bottle