potassium (2,6-dimethoxyphenyl)trifluoroboranuide

• ChemBase ID: 142635
• Molecular Formular: C8H9BF3KO2
• Molecular Mass: 244.0603696
• Monoisotopic Mass: 244.02847627
• SMILES: [B-](c1c(cccc1OC)OC)(F)(F)F.[K+]
• Canonical SMILES: COc1cccc(c1[B-](F)(F)F)OC.[K+]
• InChI: InChI=1S/C8H9BF3O2.K/c1-13-6-4-3-5-7(14-2)8(6)9(10,11)12;/h3-5H,1-2H3;/q-1;+1
• InChIKey: RFOWQNHYQDZXLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (2,6-dimethoxyphenyl)trifluoroboranuide
• IUPAC Traditional name: potassium (2,6-dimethoxyphenyl)trifluoroboranuide
• Synonyms: Potassium 2,6-dimethoxyphenyltrifluoroborate; 2,6-二甲氧基苯基三氟硼酸钾

Database IDs

• CAS Number: 871231-42-4
• MDL Number: MFCD07784377
• PubChem SID: 162236861; 24884262
• PubChem CID: 23697342

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6243
• LogD (pH = 7.4): 1.6243
• Log P: 1.6243
• Molar Refractivity: 42.9046 cm^3
• Polarizability: 17.018911 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• 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
• 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: 95%
• Empirical Formula (Hill Notation): C8H9BF3KO2

DETAILS

Sigma Aldrich - 657085

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