potassium [4-(2-ethoxy-2-oxoethoxy)phenyl]trifluoroboranuide

• ChemBase ID: 98008
• Molecular Formular: C10H11BF3KO3
• Molecular Mass: 286.0970496
• Monoisotopic Mass: 286.03904095
• SMILES: O(c1ccc(cc1)[B-](F)(F)F)CC(=O)OCC.[K+]
• Canonical SMILES: F[B-](c1ccc(cc1)OCC(=O)OCC)(F)F.[K+]
• InChI: InChI=1S/C10H11BF3O3.K/c1-2-16-10(15)7-17-9-5-3-8(4-6-9)11(12,13)14;/h3-6H,2,7H2,1H3;/q-1;+1
• InChIKey: DHFZZPHCWFAYGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium [4-(2-ethoxy-2-oxoethoxy)phenyl]trifluoroboranuide
• IUPAC Traditional name: potassium ion [4-(2-ethoxy-2-oxoethoxy)phenyl]trifluoroboranuide
• Synonyms: Potassium [4-(2-ethoxy-2-oxoethoxy)phenyl]trifluoroborate; Potassium (4-{[(ethoxycarbonyl)methyl]oxy}phenyl)trifluoroborate

Database IDs

• CAS Number: 1150654-57-1
• PubChem SID: 162084481
• PubChem CID: 46739272

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.793
• LogD (pH = 7.4): 1.793
• Log P: 1.793
• Molar Refractivity: 52.0437 cm^3
• Polarizability: 20.815592 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant