potassium 2H-1,3-benzodioxol-5-yltrifluoroboranuide

• ChemBase ID: 140441
• Molecular Formular: C7H5BF3KO2
• Molecular Mass: 228.0179096
• Monoisotopic Mass: 227.99717614
• SMILES: [B-](c1ccc2c(c1)OCO2)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1ccc2c(c1)OCO2)(F)F.[K+]
• InChI: InChI=1S/C7H5BF3O2.K/c9-8(10,11)5-1-2-6-7(3-5)13-4-12-6;/h1-3H,4H2;/q-1;+1
• InChIKey: DGKKZZSEXSGSIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2H-1,3-benzodioxol-5-yltrifluoroboranuide
• IUPAC Traditional name: potassium 2H-1,3-benzodioxol-5-yltrifluoroboranuide
• Synonyms: Potassium 3,4-(methylenedioxy)phenyltrifluoroborate; 3,4-(亚甲基二氧基)苯基三氟硼酸钾

Database IDs

• CAS Number: 871231-46-8
• MDL Number: MFCD08276799
• PubChem SID: 162234685; 24884441
• PubChem CID: 23697348

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.814
• LogD (pH = 7.4): 1.814
• Log P: 1.814
• Molar Refractivity: 35.7451 cm^3
• Polarizability: 14.539208 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236-242 °C

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: 97%
• Empirical Formula (Hill Notation): C7H5BF3KO2

DETAILS

Sigma Aldrich - 659754

Packaging
1, 5 g in glass bottle
Protocols & Applications
Suzuki Cross-Coupling using Organotrifluoroborates as Potent Boronic Acid Surrogates