potassium trifluoro(2-phenylethyl)boranuide

• ChemBase ID: 145084
• Molecular Formular: C8H9BF3K
• Molecular Mass: 212.0615696
• Monoisotopic Mass: 212.03864703
• SMILES: [B-](CCc1ccccc1)(F)(F)F.[K+]
• Canonical SMILES: F[B-](CCc1ccccc1)(F)F.[K+]
• InChI: InChI=1S/C8H9BF3.K/c10-9(11,12)7-6-8-4-2-1-3-5-8;/h1-5H,6-7H2;/q-1;+1
• InChIKey: SOZVPVAYKGJPJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(2-phenylethyl)boranuide
• IUPAC Traditional name: potassium trifluoro(2-phenylethyl)boranuide
• Synonyms: Potassium phenethyltrifluoroborate; Potassium phenethyltrifluoroborate; Potassium 2-phenylethyltrifluoroborate; 苯乙基三氟硼酸钾; 2-苯乙基三氟硼钾

Database IDs

• CAS Number: 329976-74-1
• EC Number: 000-000-0
• MDL Number: MFCD09039257
• PubChem SID: 162239294; 24880078
• PubChem CID: 23697312

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6817
• LogD (pH = 7.4): 2.6817
• Log P: 2.6817
• Molar Refractivity: 39.1666 cm^3
• Polarizability: 15.428031 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-175°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 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

Product Information

• Purity: 95%; 98%
• Impurities: ≤5% Acetone
• Linear Formula: C6H5CH2CH2BF3K

DETAILS

Sigma Aldrich - 563099

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