potassium trifluoro[(E)-2-(4-methylphenyl)ethenyl]boranuide

• ChemBase ID: 302521
• Molecular Formular: C9H9BF3K
• Molecular Mass: 224.0722696
• Monoisotopic Mass: 224.03864703
• SMILES: [B-](/C=C/c1ccc(cc1)C)(F)(F)F.[K+]
• Canonical SMILES: F[B-](/C=C/c1ccc(cc1)C)(F)F.[K+]
• InChI: InChI=1S/C9H9BF3.K/c1-8-2-4-9(5-3-8)6-7-10(11,12)13;/h2-7H,1H3;/q-1;+1/b7-6+
• InChIKey: IHPTVBKDBKCIOO-UHDJGPCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro[(E)-2-(4-methylphenyl)ethenyl]boranuide
• IUPAC Traditional name: potassium trifluoro[(E)-2-(4-methylphenyl)ethenyl]boranuide
• Synonyms: 4-Methyl-beta-styryltrifluoroboric acid potassium salt; Potassium 4-methyl-beta-styryltrifluoroborate; 4-甲基-β-苯乙烯三氟硼酸钾

Database IDs

• CAS Number: 219718-86-2
• MDL Number: MFCD02093982
• Beilstein Number: 7783635

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3423
• LogD (pH = 7.4): 3.3423
• Log P: 3.3423
• Molar Refractivity: 44.7959 cm^3
• Polarizability: 17.062855 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%