3,5-dichlorobenzene-1-diazonium; tetrafluoroboranuide

• ChemBase ID: 130632
• Molecular Formular: C6H3BCl2F4N2
• Molecular Mass: 260.8120328
• Monoisotopic Mass: 259.97024675
• SMILES: [B-](F)(F)(F)F.c1c(cc(cc1Cl)Cl)[N+]#N
• Canonical SMILES: F[B-](F)(F)F.Clc1cc([N+]#N)cc(c1)Cl
• InChI: InChI=1S/C6H3Cl2N2.BF4/c7-4-1-5(8)3-6(2-4)10-9;2-1(3,4)5/h1-3H;/q+1;-1
• InChIKey: XSVOZXRITFTBIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichlorobenzene-1-diazonium; tetrafluoroboranuide
• IUPAC Traditional name: 3,5-dichlorobenzenediazonium tetrafluoroborate
• Synonyms: 3,5-Dichlorophenyldiazonium tetrafluoroborate; 3,5-二氯苯基重氮四氟硼酸盐

Database IDs

• CAS Number: 350-67-4
• MDL Number: MFCD00063489
• PubChem SID: 162224910; 24894181
• PubChem CID: 9816663

CALCULATED PROPERTIES

• Acid pKa: 17.175951
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0178287
• LogD (pH = 7.4): 3.0178287
• Log P: 3.0178287
• Molar Refractivity: 61.3137 cm^3
• Polarizability: 15.490108 Å^3
• Polar Surface Area: 28.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 3
• Storage Temperature: -20°C

Product Information

• Quality Level: PREMIUM

DETAILS

Sigma Aldrich - D8022

包装
5, 25 g in glass bottle
Application
Reactant for:
• Electron transfer chemistry1
• Microwave-accelerated cross-coupling reactions2
• Sandmeyer bromination for preparation of bromobenzene derivatives3
• Catalytic thiocyanation in the presence of copper salts4
• Electrochemical reduction5