potassium (3-ethenylphenyl)trifluoroboranuide

• ChemBase ID: 144258
• Molecular Formular: C8H7BF3K
• Molecular Mass: 210.0456896
• Monoisotopic Mass: 210.02299696
• SMILES: [B-](c1cccc(c1)C=C)(F)(F)F.[K+]
• Canonical SMILES: C=Cc1cccc(c1)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C8H7BF3.K/c1-2-7-4-3-5-8(6-7)9(10,11)12;/h2-6H,1H2;/q-1;+1
• InChIKey: ZNLLFXIXJWNYAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (3-ethenylphenyl)trifluoroboranuide
• IUPAC Traditional name: potassium (3-ethenylphenyl)trifluoroboranuide
• Synonyms: Potassium 3-vinylphenyltrifluoroborate

Database IDs

• MDL Number: MFCD09993049
• PubChem SID: 162238474
• PubChem CID: 71311062

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.0262
• LogD (pH = 7.4): 3.0262
• Log P: 3.0262
• Molar Refractivity: 39.6645 cm^3
• Polarizability: 15.315543 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: 174-181 °C (dec.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C8H7BF3K

DETAILS

Sigma Aldrich - 738506

Packaging
1, 5 g in glass bottle