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

• ChemBase ID: 98013
• Molecular Formular: C4H5BF3KO
• Molecular Mass: 175.9864096
• Monoisotopic Mass: 176.00226152
• SMILES: O(CC#C)C[B-](F)(F)F.[K+]
• Canonical SMILES: C#CCOC[B-](F)(F)F.[K+]
• InChI: InChI=1S/C4H5BF3O.K/c1-2-3-9-4-5(6,7)8;/h1H,3-4H2;/q-1;+1
• InChIKey: VBLRQXCZBWAQBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 898544-65-5
• PubChem SID: 162084486
• PubChem CID: 49761720

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9609
• LogD (pH = 7.4): 0.9609
• Log P: 0.9609
• Molar Refractivity: 23.8206 cm^3
• Polarizability: 9.532336 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138°C

Safety Information

• Storage Warning: Irritant/Moisture Sensitive/Keep Cold