potassium trifluoro(prop-2-en-1-yl)boranuide

• ChemBase ID: 97654
• Molecular Formular: C3H5BF3K
• Molecular Mass: 147.9763096
• Monoisotopic Mass: 148.0073469
• SMILES: [K+].F[B-](F)(F)CC=C
• Canonical SMILES: F[B-](CC=C)(F)F.[K+]
• InChI: InChI=1S/C3H5BF3.K/c1-2-3-4(5,6)7;/h2H,1,3H2;/q-1;+1
• InChIKey: TVPZAMJXLCDMIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(prop-2-en-1-yl)boranuide
• IUPAC Traditional name: potassium trifluoro(prop-2-en-1-yl)boranuide; potassium ion trifluoro(prop-2-en-1-yl)boranuide
• Synonyms: Potassium trifluoro(prop-2-enyl)borate; Potassium allyltrifluoroborate; Potassium trifluoro(prop-1-en-2-yl)borate; Potassium (prop-2-en-1-yl)trifluoroborate; Potassium allyltrifluoroborate; 烯丙基三氟硼酸钾

Database IDs

• CAS Number: 395083-14-4; 233664-53-4
• MDL Number: MFCD07368222
• PubChem SID: 24884410; 162084239
• PubChem CID: 23664277

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.2494
• LogD (pH = 7.4): 1.2494
• Log P: 1.2494
• Molar Refractivity: 19.1157 cm^3
• Polarizability: 7.728341 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C; >300°C

Safety Information

• Storage Warning: Irritant/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-36/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C3H5BF3K

DETAILS

Sigma Aldrich - 659274

Packaging
1 g in poly bottle
Application
Organotrifluoroborate involved in:
• Catalytic allylboration1
• Stereoselective nucleophilic addition2
• Pd-catalyzed heterocyclizations3
• Oxidation reactions4 and Oxidative Mannich reactions5
• Cross-coupling reactions6Organotrifluoroborates as versatile and stable boronic acid surrogates.
Protocols & Applications
Suzuki Cross-Coupling using Organotrifluoroborates as Potent Boronic Acid Surrogates