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350-67-4 molecular structure
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3,5-dichlorobenzene-1-diazonium; tetrafluoroboranuide

ChemBase ID: 130632
Molecular Formular: C6H3BCl2F4N2
Molecular Mass: 260.8120328
Monoisotopic Mass: 259.97024675
SMILES and InChIs

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

Cite this record

CBID:130632 http://www.chembase.cn/molecule-130632.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
350-67-4
MDL Number
MFCD00063489
PubChem SID
24894181
162224910
PubChem CID
9816663

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D8022 external link Add to cart Please log in.
Data Source Data ID
PubChem 9816663 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.175951  H Acceptors
H Donor LogD (pH = 5.5) 3.0178287 
LogD (pH = 7.4) 3.0178287  Log P 3.0178287 
Molar Refractivity 61.3137 cm3 Polarizability 15.490108 Å3
Polar Surface Area 28.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
1759 expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
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 expand Show data source
RID/ADR
UN 1759 8/PG 3 expand Show data source
Storage Temperature
-20°C expand Show data source
Quality Level
PREMIUM expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D8022 external link
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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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