potassium trifluoro(2-methylphenyl)boranuide

• ChemBase ID: 93981
• Molecular Formular: C7H7BF3K
• Molecular Mass: 198.0349896
• Monoisotopic Mass: 198.02299696
• SMILES: [B-](c1ccccc1C)(F)(F)F.[K+]
• Canonical SMILES: Cc1ccccc1[B-](F)(F)F.[K+]
• InChI: InChI=1S/C7H7BF3.K/c1-6-4-2-3-5-7(6)8(9,10)11;/h2-5H,1H3;/q-1;+1
• InChIKey: ROMUTKWSUQKVLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(2-methylphenyl)boranuide
• IUPAC Traditional name: potassium ion trifluoro(2-methylphenyl)boranuide; potassium trifluoro(2-methylphenyl)boranuide
• Synonyms: Potassium (2-methylphenyl)trifluoroborate; Potassium o-tolyltrifluoroborate; Potassium o-tolyltrifluoroborate; Potassium 2-methylphenyltrifluoroborate; 邻甲苯基三氟硼酸钾; 2-甲基苯基三氟硼酸钾

Database IDs

• CAS Number: 274257-34-0
• MDL Number: MFCD03790006
• PubChem SID: 162080636; 24880842
• PubChem CID: 23674703

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5969
• LogD (pH = 7.4): 2.5969
• Log P: 2.5969
• Molar Refractivity: 35.0194 cm^3
• Polarizability: 13.620187 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-226 °C(lit.); 90-94°C; 90-94°C

Safety Information

• Storage Warning: Irritant
• 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: 96%
• Linear Formula: CH3C6H4BF3K

DETAILS

Sigma Aldrich - 576123

Protocols & Applications
Suzuki Cross-Coupling using Organotrifluoroborates as Potent Boronic Acid Surrogates