potassium trifluoro[4-(hydroxymethyl)phenyl]boranuide

• ChemBase ID: 141190
• Molecular Formular: C7H7BF3KO
• Molecular Mass: 214.0343896
• Monoisotopic Mass: 214.01791158
• SMILES: [B-](c1ccc(cc1)CO)(F)(F)F.[K+]
• Canonical SMILES: OCc1ccc(cc1)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C7H7BF3O.K/c9-8(10,11)7-3-1-6(5-12)2-4-7;/h1-4,12H,5H2;/q-1;+1
• InChIKey: HQOSFYRRFPFWTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro[4-(hydroxymethyl)phenyl]boranuide
• IUPAC Traditional name: potassium trifluoro[4-(hydroxymethyl)phenyl]boranuide
• Synonyms: Potassium 4-(hydroxymethyl)phenyltrifluoroborate; 4-羟甲基苯基三氟硼酸钾

Database IDs

• CAS Number: 1015082-78-6
• MDL Number: MFCD08276800
• PubChem SID: 162235425; 24884442
• PubChem CID: 23697349

CALCULATED PROPERTIES

• Acid pKa: 15.113053
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2944
• LogD (pH = 7.4): 1.2944
• Log P: 1.2944
• Molar Refractivity: 36.7941 cm^3
• Polarizability: 14.394768 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-215 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H7BF3KO

DETAILS

Sigma Aldrich - 659762

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