potassium (3-carboxyphenyl)trifluoroboranuide

• ChemBase ID: 142587
• Molecular Formular: C7H5BF3KO2
• Molecular Mass: 228.0179096
• Monoisotopic Mass: 227.99717614
• SMILES: [B-](c1cccc(c1)C(=O)O)(F)(F)F.[K+]
• Canonical SMILES: OC(=O)c1cccc(c1)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C7H5BF3O2.K/c9-8(10,11)6-3-1-2-5(4-6)7(12)13;/h1-4H,(H,12,13);/q-1;+1
• InChIKey: LKEMWADDENRLDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (3-carboxyphenyl)trifluoroboranuide
• IUPAC Traditional name: potassium (3-carboxyphenyl)trifluoroboranuide
• Synonyms: Potassium 3-carboxyphenyltrifluoroborate; 3-羧基苯基三氟硼酸钾

Database IDs

• CAS Number: 850313-91-6
• MDL Number: MFCD07784423
• PubChem SID: 162236814; 24884444
• PubChem CID: 23682740

CALCULATED PROPERTIES

• Acid pKa: 4.2084494
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3341717
• LogD (pH = 7.4): -1.4243412
• Log P: 1.6456
• Molar Refractivity: 37.2344 cm^3
• Polarizability: 14.419103 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

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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H5BF3KO2

DETAILS

Sigma Aldrich - 659789

Packaging
1, 5 g in glass bottle
Application
Organotrifluoroborate involved in cross-coupling reactions with halopurines1Organotrifluoroborates as versatile and stable boronic acid surrogates.
Protocols & Applications
Suzuki Cross-Coupling using Organotrifluoroborates as Potent Boronic Acid Surrogates