potassium trifluoro(3-hydroxyphenyl)boranuide

• ChemBase ID: 140428
• Molecular Formular: C6H5BF3KO
• Molecular Mass: 200.0078096
• Monoisotopic Mass: 200.00226152
• SMILES: [B-](c1cccc(c1)O)(F)(F)F.[K+]
• Canonical SMILES: Oc1cccc(c1)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C6H5BF3O.K/c8-7(9,10)5-2-1-3-6(11)4-5;/h1-4,11H;/q-1;+1
• InChIKey: WJVQWTFIFFNYGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(3-hydroxyphenyl)boranuide
• IUPAC Traditional name: potassium trifluoro(3-hydroxyphenyl)boranuide
• Synonyms: Potassium 3-hydroxyphenyltrifluoroborate; 3-羟基苯基三氟硼酸钾

Database IDs

• CAS Number: 871231-45-7
• MDL Number: MFCD07784422
• PubChem SID: 162234672; 24884440
• PubChem CID: 23697347

CALCULATED PROPERTIES

• Acid pKa: 9.44685
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8452511
• LogD (pH = 7.4): 1.8414288
• Log P: 1.8453
• Molar Refractivity: 31.9591 cm^3
• Polarizability: 12.593723 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-190 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C6H5BF3KO

DETAILS

Sigma Aldrich - 659746

Packaging
1, 5 g in glass bottle
Protocols & Applications
Suzuki Cross-Coupling using Organotrifluoroborates as Potent Boronic Acid Surrogates