potassium (3-ethoxy-3-oxopropyl)trifluoroboranuide

• ChemBase ID: 98003
• Molecular Formular: C5H9BF3KO2
• Molecular Mass: 208.0282696
• Monoisotopic Mass: 208.02847627
• SMILES: O(C(=O)CC[B-](F)(F)F)CC.[K+]
• Canonical SMILES: F[B-](CCC(=O)OCC)(F)F.[K+]
• InChI: InChI=1S/C5H9BF3O2.K/c1-2-11-5(10)3-4-6(7,8)9;/h2-4H2,1H3;/q-1;+1
• InChIKey: VOFZXFUJDBDILR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (3-ethoxy-3-oxopropyl)trifluoroboranuide
• IUPAC Traditional name: potassium ion (3-ethoxy-3-oxopropyl)trifluoroboranuide
• Synonyms: Potassium (3-ethoxy-3-oxoprop-1-yl)trifluoroborate; Potassium [2-(ethoxycarbonyl)ethyl]trifluoroborate

Database IDs

• CAS Number: 1023357-64-3
• PubChem SID: 162084477
• PubChem CID: 45594313

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6061
• LogD (pH = 7.4): 0.6061
• Log P: 0.6061
• Molar Refractivity: 30.2547 cm^3
• Polarizability: 12.554259 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-180°C

Safety Information

• Storage Warning: Harmful/Irritant