potassium trifluoro[(prop-2-en-1-yloxy)methyl]boranuide

• ChemBase ID: 98005
• Molecular Formular: C4H7BF3KO
• Molecular Mass: 178.0022896
• Monoisotopic Mass: 178.01791158
• SMILES: O(CC=C)C[B-](F)(F)F.[K+]
• Canonical SMILES: C=CCOC[B-](F)(F)F.[K+]
• InChI: InChI=1S/C4H7BF3O.K/c1-2-3-9-4-5(6,7)8;/h2H,1,3-4H2;/q-1;+1
• InChIKey: NJYXZRIUMKFRDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro[(prop-2-en-1-yloxy)methyl]boranuide
• IUPAC Traditional name: potassium ion trifluoro[(prop-2-en-1-yloxy)methyl]boranuide
• Synonyms: Potassium {[(prop-2-en-1-yl)oxy]methyl}trifluoroborate; Potassium [(allyloxy)methyl]trifluoroborate

Database IDs

• PubChem SID: 162105122
• PubChem CID: 49761721

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4277
• LogD (pH = 7.4): 1.4277
• Log P: 1.4277
• Molar Refractivity: 25.4031 cm^3
• Polarizability: 10.299779 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Store under Argon