potassium trifluoro(pyrimidin-5-yl)boranuide

• ChemBase ID: 71342
• Molecular Formular: C4H3BF3KN2
• Molecular Mass: 185.9845296
• Monoisotopic Mass: 185.99784485
• SMILES: [B-](c1cncnc1)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1cncnc1)(F)F.[K+]
• InChI: InChI=1S/C4H3BF3N2.K/c6-5(7,8)4-1-9-3-10-2-4;/h1-3H;/q-1;+1
• InChIKey: FLVBHQQPIJARSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(pyrimidin-5-yl)boranuide
• IUPAC Traditional name: potassium trifluoro(pyrimidin-5-yl)boranuide
• Synonyms: Potassium pyrimidine-5-trifluoroborate; Potassium pyrimidine-5-trifluoroborate; 嘧啶-5-三氟硼酸钾

Database IDs

• CAS Number: 1242733-91-0
• MDL Number: MFCD09992922
• PubChem SID: 162036932
• PubChem CID: 45588203

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): -0.0038152398
• LogD (pH = 7.4): -0.00350397
• Log P: -0.0035
• Molar Refractivity: 26.6425 cm^3
• Polarizability: 10.351677 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 99-103 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 20/21/22-36/37/38; 20/22-36/37/38
• Safety Statements: 24/25-26-27/28-36/37/39; 26-36/37/39-45
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H332-H315-H319-H335; H302 + H312 + H332-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C4H3BF3KN2

DETAILS

Sigma Aldrich - 711098

Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Organotrifluoroborate involved in C-O activation1 and cross-coupling reactions2Organotrifluoroborates as versatile and stable boronic acid surrogates.