potassium trifluoro(furan-2-yl)boranuide

• ChemBase ID: 144608
• Molecular Formular: C4H3BF3KO
• Molecular Mass: 173.9705296
• Monoisotopic Mass: 173.98661146
• SMILES: [B-](c1ccco1)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1ccco1)(F)F.[K+]
• InChI: InChI=1S/C4H3BF3O.K/c6-5(7,8)4-2-1-3-9-4;/h1-3H;/q-1;+1
• InChIKey: IXQFYHBNPWHCCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(furan-2-yl)boranuide
• IUPAC Traditional name: potassium trifluoro(furan-2-yl)boranuide
• Synonyms: Potassium 2-furantrifluoroborate; Potassium furan-2-trifluoroborate; 2-呋喃三氟硼酸钾; 呋喃-2-三氟硼酸钾

Database IDs

• CAS Number: 166328-14-9
• MDL Number: MFCD09842753
• PubChem SID: 162238820
• PubChem CID: 23669286

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.2566
• LogD (pH = 7.4): 1.2566
• Log P: 1.2566
• Molar Refractivity: 21.7449 cm^3
• Polarizability: 9.068453 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 293-303 °C

Safety Information

• 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%; 96%
• Empirical Formula (Hill Notation): C4H3BF3KO

DETAILS

Sigma Aldrich - 684961

Packaging
1 g in poly bottle
Application
An organotrifluoroborate involved in:
• Ether-forming cross-coupling reactions1
• Oxidation using Oxone2
• Cross-coupling with alkyl electrophiles3 and halopurines4
• Suzuki-Miyaura reactions5Organotrifluoroborates as versatile and stable boronic acid surrogates