potassium trifluoro(1H-pyrazol-5-yl)boranuide

• ChemBase ID: 142990
• Molecular Formular: C3H3BF3KN2
• Molecular Mass: 173.9738296
• Monoisotopic Mass: 173.99784485
• SMILES: [B-](c1cc[nH]n1)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1cc[nH]n1)(F)F.[K+]
• InChI: InChI=1S/C3H3BF3N2.K/c5-4(6,7)3-1-2-8-9-3;/h1-2H,(H,8,9);/q-1;+1
• InChIKey: QNHYBMZHGRWURK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(1H-pyrazol-5-yl)boranuide; potassium trifluoro(1H-pyrazol-3-yl)boranuide
• IUPAC Traditional name: potassium trifluoro(2H-pyrazol-3-yl)boranuide; potassium trifluoro(1H-pyrazol-3-yl)boranuide
• Synonyms: Potassium pyrazole-5-trifluoroborate; Potassium 1H-pyrazole-5-trifluoroborate; Potassium pyrazole-5-trifluoroborate; Potassium 1H-pyrazole-3-trifluoroborate; 吡唑-5-三氟硼酸钾; 1H-吡唑-5-三氟硼酸钾; 吡唑-5-三氟硼酸钾; 1H-吡唑-3-三氟硼酸钾

Database IDs

• CAS Number: 1013640-87-3
• MDL Number: MFCD09992890
• PubChem SID: 162237216
• PubChem CID: 25212877

CALCULATED PROPERTIES

• Acid pKa: 13.87792
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3970319
• LogD (pH = 7.4): 0.3997649
• Log P: 0.3998
• Molar Refractivity: 22.9189 cm^3
• Polarizability: 9.017025 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-200 °C

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/38; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C3H3BF3KN2

DETAILS

Sigma Aldrich - 711144

Packaging
1 g in glass bottle
250 mg in glass bottle
Application
An Organotrifluoroborate involved in Suzuki-Miyaura cross-coupling reactions1Organotrifluoroborates as versatile and stable boronic acid surrogates.