potassium trifluoro(1H-indol-6-yl)boranuide

• ChemBase ID: 97653
• Molecular Formular: C8H6BF3KN
• Molecular Mass: 223.0444496
• Monoisotopic Mass: 223.01824594
• SMILES: [B-](c1ccc2c(c1)[nH]cc2)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1ccc2c(c1)[nH]cc2)(F)F.[K+]
• InChI: InChI=1S/C8H6BF3N.K/c10-9(11,12)7-2-1-6-3-4-13-8(6)5-7;/h1-5,13H;/q-1;+1
• InChIKey: QRRROZIXUXOCTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(1H-indol-6-yl)boranuide
• IUPAC Traditional name: potassium trifluoro(1H-indol-6-yl)boranuide; potassium ion trifluoro(1H-indol-6-yl)boranuide
• Synonyms: Potassium 6-indolyltrifluoroborate; Potassium indolyl-6-trifluoroborate; Potassium indole-6-trifluoroborate; Potassium 1H-indole-6-trifluoroborate

Database IDs

• MDL Number: MFCD09993210
• PubChem SID: 162104967
• PubChem CID: 25213125

CALCULATED PROPERTIES

• Acid pKa: 16.87527
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.2311
• LogD (pH = 7.4): 2.2311
• Log P: 2.2311
• Molar Refractivity: 41.0647 cm^3
• Polarizability: 16.961252 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 297-302 °C

Safety Information

• Storage Warning: Harmful
• 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): C8H6BF3KN

DETAILS

Sigma Aldrich - 723983

Packaging
1, 5 g in glass bottle