potassium trifluoro(3-formylphenyl)boranuide

• ChemBase ID: 142448
• Molecular Formular: C7H5BF3KO
• Molecular Mass: 212.0185096
• Monoisotopic Mass: 212.00226152
• SMILES: [B-](c1cccc(c1)C=O)(F)(F)F.[K+]
• Canonical SMILES: O=Cc1cccc(c1)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C7H5BF3O.K/c9-8(10,11)7-3-1-2-6(4-7)5-12;/h1-5H;/q-1;+1
• InChIKey: ZUJWOVZZESBYHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(3-formylphenyl)boranuide
• IUPAC Traditional name: potassium trifluoro(3-formylphenyl)boranuide
• Synonyms: Potassium 3-formylphenyltrifluoroborate; 3-Formylbenzenetrifluoroboric acid potassium salt; 3-Formylphenyltrifluoroboric acid potassium salt; 3-甲酰基苯基三氟硼酸钾; 3-甲酰三氟甲苯硼酸钾

Database IDs

• CAS Number: 871231-44-6
• MDL Number: MFCD07784378
• PubChem SID: 24884263; 162236677
• PubChem CID: 23697343

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: 13.856466 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; ca 200°C

Safety Information

• Storage Warning: Air Sensitive
• 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): C7H5BF3KO

DETAILS

Sigma Aldrich - 657093

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