potassium trifluoro(prop-1-yn-1-yl)boranuide

• ChemBase ID: 143379
• Molecular Formular: C3H3BF3K
• Molecular Mass: 145.9604296
• Monoisotopic Mass: 145.99169684
• SMILES: [B-](C#CC)(F)(F)F.[K+]
• Canonical SMILES: F[B-](C#CC)(F)F.[K+]
• InChI: InChI=1S/C3H3BF3.K/c1-2-3-4(5,6)7;/h1H3;/q-1;+1
• InChIKey: FOAAFUWOUIXREQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(prop-1-yn-1-yl)boranuide
• IUPAC Traditional name: potassium trifluoro(prop-1-yn-1-yl)boranuide
• Synonyms: Potassium 2-methyl-1-ethynyltrifluoroborate; Potassium propynyltrifluoroborate; 2-甲基-1-乙炔基三氟硼酸钾; 丙炔基三氟硼酸钾

Database IDs

• MDL Number: MFCD17015288
• PubChem SID: 162237599
• PubChem CID: 71310945

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3271
• LogD (pH = 7.4): 1.3271
• Log P: 1.3271
• Molar Refractivity: 16.9877 cm^3
• Polarizability: 6.9760313 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-147 °C

Safety Information

• 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: 97%
• Empirical Formula (Hill Notation): C3H3BF3K

DETAILS

Sigma Aldrich - 730432

Packaging
1 g in glass bottle
Application
Organotrifluoroborates as versatile and stable boronic acid surrogates