potassium trifluoro(4-hydroxyphenyl)boranuide

• ChemBase ID: 144413
• Molecular Formular: C6H5BF3KO
• Molecular Mass: 200.0078096
• Monoisotopic Mass: 200.00226152
• SMILES: [B-](c1ccc(cc1)O)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1ccc(cc1)O)(F)F.[K+]
• InChI: InChI=1S/C6H5BF3O.K/c8-7(9,10)5-1-3-6(11)4-2-5;/h1-4,11H;/q-1;+1
• InChIKey: WLZQZSRIHYVYCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(4-hydroxyphenyl)boranuide
• IUPAC Traditional name: potassium trifluoro(4-hydroxyphenyl)boranuide
• Synonyms: Potassium 4-hydroxyphenyltrifluoroborate

Database IDs

• CAS Number: 1015082-71-9
• MDL Number: MFCD09992974
• PubChem SID: 162238628
• PubChem CID: 46210683

CALCULATED PROPERTIES

• Acid pKa: 9.971224
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8452854
• LogD (pH = 7.4): 1.844139
• Log P: 1.8453
• Molar Refractivity: 31.9591 cm^3
• Polarizability: 12.592561 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 288-293 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H5BF3KO

DETAILS

Sigma Aldrich - 738417

Packaging
1 g in glass bottle
500 mg in glass bottle