potassium trifluoro(3-methoxy-3-oxopropyl)boranuide

• ChemBase ID: 98004
• Molecular Formular: C4H7BF3KO2
• Molecular Mass: 194.0016896
• Monoisotopic Mass: 194.0128262
• SMILES: [K+].O(C(=O)CC[B-](F)(F)F)C
• Canonical SMILES: F[B-](CCC(=O)OC)(F)F.[K+]
• InChI: InChI=1S/C4H7BF3O2.K/c1-10-4(9)2-3-5(6,7)8;/h2-3H2,1H3;/q-1;+1
• InChIKey: NPWJZDRICBCMOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(3-methoxy-3-oxopropyl)boranuide
• IUPAC Traditional name: potassium ion trifluoro(3-methoxy-3-oxopropyl)boranuide
• Synonyms: Potassium (3-methoxy-3-oxoprop-1-yl)trifluoroborate; Potassium [2-(methoxycarbonyl)ethyl]trifluoroborate

Database IDs

• CAS Number: 1023357-63-2
• PubChem SID: 162084478
• PubChem CID: 46739283

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.2636
• LogD (pH = 7.4): 0.2636
• Log P: 0.2636
• Molar Refractivity: 25.5061 cm^3
• Polarizability: 10.796431 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-127°C

Safety Information

• Storage Warning: Harmful/Irritant