potassium trifluoro(2-phenylethynyl)boranuide

• ChemBase ID: 143153
• Molecular Formular: C8H5BF3K
• Molecular Mass: 208.0298096
• Monoisotopic Mass: 208.0073469
• SMILES: [B-](C#Cc1ccccc1)(F)(F)F.[K+]
• Canonical SMILES: F[B-](C#Cc1ccccc1)(F)F.[K+]
• InChI: InChI=1S/C8H5BF3.K/c10-9(11,12)7-6-8-4-2-1-3-5-8;/h1-5H;/q-1;+1
• InChIKey: SZIVEVXCILFGPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(2-phenylethynyl)boranuide
• IUPAC Traditional name: potassium trifluoro(2-phenylethynyl)boranuide
• Synonyms: Potassium 2-phenyl-1-ethynyltrifluoroborate; Potassium (phenylethynyl)trifluoroborate; 2-苯基-1-乙炔基三氟硼酸钾; (苯乙炔基)三氟硼酸钾

Database IDs

• CAS Number: 485338-93-0
• MDL Number: MFCD11052662
• PubChem SID: 162237375
• PubChem CID: 23679022

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5443
• LogD (pH = 7.4): 2.5443
• Log P: 2.5443
• Molar Refractivity: 34.1512 cm^3
• Polarizability: 14.428813 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250-255 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-39
• 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): C8H5BF3K