potassium (4-bromophenyl)trifluoroboranuide

• ChemBase ID: 94403
• Molecular Formular: C6H4BBrF3K
• Molecular Mass: 262.9044696
• Monoisotopic Mass: 261.91785887
• SMILES: [K+].[B-](c1ccc(cc1)Br)(F)(F)F
• Canonical SMILES: F[B-](c1ccc(cc1)Br)(F)F.[K+]
• InChI: InChI=1S/C6H4BBrF3.K/c8-6-3-1-5(2-4-6)7(9,10)11;/h1-4H;/q-1;+1
• InChIKey: YTSKPQQWISZEQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (4-bromophenyl)trifluoroboranuide
• IUPAC Traditional name: potassium ion (4-bromophenyl)trifluoroboranuide; potassium (4-bromophenyl)trifluoroboranuide
• Synonyms: 4-Bromobenzenetrifluoroboric acid potassium salt; 4-Bromophenyltrifluoroboric acid potassium salt; Potassium (4-bromophenyl)trifluoroborate 96%; Potassium 4-bromophenyltrifluoroborate; 4-溴苯基三氟硼酸钾

Database IDs

• CAS Number: 374564-35-9
• EC Number: 000-000-0
• MDL Number: MFCD02093978
• Beilstein Number: 9297533
• PubChem SID: 162081057; 24874747
• PubChem CID: 23674779

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9215
• LogD (pH = 7.4): 2.9215
• Log P: 2.9215
• Molar Refractivity: 37.601 cm^3
• Polarizability: 15.023435 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C; >300°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: 97%
• Linear Formula: BrC6H4BF3K

DETAILS

Sigma Aldrich - 571547

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