potassium (2,6-dimethylphenyl)trifluoroboranuide

• ChemBase ID: 139436
• Molecular Formular: C8H9BF3K
• Molecular Mass: 212.0615696
• Monoisotopic Mass: 212.03864703
• SMILES: [B-](c1c(cccc1C)C)(F)(F)F.[K+]
• Canonical SMILES: Cc1cccc(c1[B-](F)(F)F)C.[K+]
• InChI: InChI=1S/C8H9BF3.K/c1-6-4-3-5-7(2)8(6)9(10,11)12;/h3-5H,1-2H3;/q-1;+1
• InChIKey: IPLMJMPCMNNZAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (2,6-dimethylphenyl)trifluoroboranuide
• IUPAC Traditional name: potassium (2,6-dimethylphenyl)trifluoroboranuide
• Synonyms: Potassium 2,6-dimethylphenyltrifluoroborate; 2,6-二甲基苯基三氟硼酸钾

Database IDs

• CAS Number: 561328-67-4
• MDL Number: MFCD04974103
• PubChem SID: 24881421; 162233684
• PubChem CID: 23692556

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0641
• LogD (pH = 7.4): 3.0641
• Log P: 3.0641
• Molar Refractivity: 40.0606 cm^3
• Polarizability: 15.360179 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 °C (dec.)(lit.)

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%
• Linear Formula: (CH3)2C6H3BF3K

DETAILS

Sigma Aldrich - 592943

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