potassium trifluoro(2-hydroxyphenyl)boranuide

• ChemBase ID: 98000
• Molecular Formular: C6H5BF3KO
• Molecular Mass: 200.0078096
• Monoisotopic Mass: 200.00226152
• SMILES: [B-](c1c(cccc1)O)(F)(F)F.[K+]
• Canonical SMILES: Oc1ccccc1[B-](F)(F)F.[K+]
• InChI: InChI=1S/C6H5BF3O.K/c8-7(9,10)5-3-1-2-4-6(5)11;/h1-4,11H;/q-1;+1
• InChIKey: GNJVFVXTMQKQGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(2-hydroxyphenyl)boranuide
• IUPAC Traditional name: potassium ion trifluoro(2-hydroxyphenyl)boranuide
• Synonyms: Potassium (2-hydroxyphenyl)trifluoroborate

Database IDs

• CAS Number: 850313-92-7
• PubChem SID: 162084474
• PubChem CID: 23680958

CALCULATED PROPERTIES

• Acid pKa: 9.719926
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8452739
• LogD (pH = 7.4): 1.8432313
• Log P: 1.8453
• Molar Refractivity: 31.9591 cm^3
• Polarizability: 12.595548 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >250°C

Safety Information

• Storage Warning: Harmful/Irritant