potassium (4-carboxyphenyl)trifluoroboranuide

• ChemBase ID: 94004
• Molecular Formular: C7H5BF3KO2
• Molecular Mass: 228.0179096
• Monoisotopic Mass: 227.99717614
• SMILES: [B-](c1ccc(cc1)C(=O)O)(F)(F)F.[K+]
• Canonical SMILES: OC(=O)c1ccc(cc1)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C7H5BF3O2.K/c9-8(10,11)6-3-1-5(2-4-6)7(12)13;/h1-4H,(H,12,13);/q-1;+1
• InChIKey: NMZCPMQLYMSRAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (4-carboxyphenyl)trifluoroboranuide
• IUPAC Traditional name: potassium (4-carboxyphenyl)trifluoroboranuide; potassium ion (4-carboxyphenyl)trifluoroboranuide
• Synonyms: Potassium 4-carboxyphenyltrifluoroborate; Potassium (4-carboxypheny)trifluoroborate; 4-羧基苯基三氟硼酸钾

Database IDs

• CAS Number: 850623-38-0
• MDL Number: MFCD04115737
• PubChem SID: 24884260; 162080659
• PubChem CID: 23697341

CALCULATED PROPERTIES

• Acid pKa: 4.501483
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.60645646
• LogD (pH = 7.4): -1.187135
• Log P: 1.6456
• Molar Refractivity: 37.2344 cm^3
• Polarizability: 14.419196 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C; >300°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: HO2CC6H4BF3K

DETAILS

Sigma Aldrich - 657069

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