potassium trifluoro(4-formylphenyl)boranuide

• ChemBase ID: 93995
• Molecular Formular: C7H5BF3KO
• Molecular Mass: 212.0185096
• Monoisotopic Mass: 212.00226152
• SMILES: [B-](c1ccc(cc1)C=O)(F)(F)F.[K+]
• Canonical SMILES: O=Cc1ccc(cc1)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C7H5BF3O.K/c9-8(10,11)7-3-1-6(5-12)2-4-7;/h1-5H;/q-1;+1
• InChIKey: PEWVRVCGAOIWBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(4-formylphenyl)boranuide
• IUPAC Traditional name: potassium ion trifluoro(4-formylphenyl)boranuide; potassium trifluoro(4-formylphenyl)boranuide
• Synonyms: Potassium (4-formylphenyl)trifluoroborate; Potassium 4-formylphenyltrifluoroborate; Potassium trifluoro(4-formylphenyl)borate; 4-Formylbenzenetrifluoroboric acid potassium salt; 4-Formylphenyltrifluoroboric acid potassium salt; 4-甲酰基苯基三氟硼酸钾; 4-甲酸苯基三氟硼酸钾

Database IDs

• CAS Number: 374564-36-0
• MDL Number: MFCD02093980
• PubChem SID: 24880839; 162080650
• PubChem CID: 23697319

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8052
• LogD (pH = 7.4): 1.8052
• Log P: 1.8052
• Molar Refractivity: 36.5622 cm^3
• Polarizability: 13.85638 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C; 282-288°C

Safety Information

• Storage Warning: Air Sensitive; 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; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: CHOC6H4BF3K

DETAILS

Sigma Aldrich - 576093

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