potassium 2,1,3-benzoxadiazol-5-yltrifluoroboranuide

• ChemBase ID: 143170
• Molecular Formular: C6H3BF3KN2O
• Molecular Mass: 226.0053296
• Monoisotopic Mass: 225.99275947
• SMILES: [B-](c1ccc2c(c1)non2)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1ccc2c(c1)non2)(F)F.[K+]
• InChI: InChI=1S/C6H3BF3N2O.K/c8-7(9,10)4-1-2-5-6(3-4)12-13-11-5;/h1-3H;/q-1;+1
• InChIKey: VVXGHNBCIPLVLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2,1,3-benzoxadiazol-5-yltrifluoroboranuide
• IUPAC Traditional name: potassium 2,1,3-benzoxadiazol-5-yltrifluoroboranuide
• Synonyms: Potassium benzo[c][1,2,5]oxadiazole-5-trifluoroborate; Potassium benzofurazan-5-trifluoroborate; 苯并[c][1,2,5]噁二唑-5-三氟硼酸钾; 苯呋咱-5-三氟硼酸钾

Database IDs

• CAS Number: 1225608-24-1
• MDL Number: MFCD09800741
• PubChem SID: 162237391
• PubChem CID: 46738069

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7555
• LogD (pH = 7.4): 1.7555
• Log P: 1.7555
• Molar Refractivity: 36.055 cm^3
• Polarizability: 14.642272 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%
• Empirical Formula (Hill Notation): C6H3BF3KN2O

DETAILS

Sigma Aldrich - 706116

Packaging
1, 5 g in glass bottle
Application
Organotrifluoroborate invovled in copper-mediated cross-coupling1 and Suzuki cross-coupling2Organotrifluoroborates as versatile and stable boronic acid surrogates.