potassium trifluoro[1-(oxan-2-yl)-1H-pyrazol-4-yl]boranuide

• ChemBase ID: 143198
• Molecular Formular: C8H11BF3KN2O
• Molecular Mass: 258.0902496
• Monoisotopic Mass: 258.05535972
• SMILES: [B-](c1cnn(c1)C1CCCCO1)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1cnn(c1)C1CCCCO1)(F)F.[K+]
• InChI: InChI=1S/C8H11BF3N2O.K/c10-9(11,12)7-5-13-14(6-7)8-3-1-2-4-15-8;/h5-6,8H,1-4H2;/q-1;+1
• InChIKey: BFCBDXMNLWLVRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro[1-(oxan-2-yl)-1H-pyrazol-4-yl]boranuide
• IUPAC Traditional name: potassium trifluoro[1-(oxan-2-yl)pyrazol-4-yl]boranuide
• Synonyms: Potassium 1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-4-yl-4-trifluoroborate; Potassium 1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazole-4-trifluoroborate; 1-(四氢-2H-吡喃-2-基)-1H-吡唑-4-基-4-三氟硼酸钾; 1-(四氢-2H-吡喃-2-基)-1H-吡唑-4-三氟硼酸钾

Database IDs

• MDL Number: MFCD16621485
• PubChem SID: 162237419
• PubChem CID: 71310895

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0986564
• LogD (pH = 7.4): 1.0986995
• Log P: 1.0987
• Molar Refractivity: 56.9151 cm^3
• Polarizability: 18.016617 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-130 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/38
• Safety Statements: 26

Product Information

• Empirical Formula (Hill Notation): C8H11BF3KN2O

DETAILS

Sigma Aldrich - 722588

Packaging
1 g in glass bottle