potassium (2-bromophenyl)trifluoroboranuide

• ChemBase ID: 141987
• Molecular Formular: C6H4BBrF3K
• Molecular Mass: 262.9044696
• Monoisotopic Mass: 261.91785887
• SMILES: [B-](c1ccccc1Br)(F)(F)F.[K+]
• Canonical SMILES: Brc1ccccc1[B-](F)(F)F.[K+]
• InChI: InChI=1S/C6H4BBrF3.K/c8-6-4-2-1-3-5(6)7(9,10)11;/h1-4H;/q-1;+1
• InChIKey: ZBIFTBZXVXXMCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (2-bromophenyl)trifluoroboranuide
• IUPAC Traditional name: potassium (2-bromophenyl)trifluoroboranuide
• Synonyms: Potassium 2-bromophenyltrifluoroborate; 2-溴苯基三氟硼酸钾

Database IDs

• CAS Number: 480445-38-3
• MDL Number: MFCD08276753
• PubChem SID: 162236219; 24880840
• PubChem CID: 23697320

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: 15.019581 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226-230 °C(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: 96%
• Linear Formula: BrC6H4BF3K

DETAILS

Sigma Aldrich - 576107

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