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5728-20-1 molecular structure
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dichloro-1,2,5-thiadiazole

ChemBase ID: 122053
Molecular Formular: C2Cl2N2S
Molecular Mass: 155.0058
Monoisotopic Mass: 153.91592437
SMILES and InChIs

SMILES:
c1(c(nsn1)Cl)Cl
Canonical SMILES:
Clc1nsnc1Cl
InChI:
InChI=1S/C2Cl2N2S/c3-1-2(4)6-7-5-1
InChIKey:
YNZQOVYRCBAMEU-UHFFFAOYSA-N

Cite this record

CBID:122053 http://www.chembase.cn/molecule-122053.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dichloro-1,2,5-thiadiazole
IUPAC Traditional name
dichloro-1,2,5-thiadiazole
Synonyms
3,4-dichloro-1,2,5-thiadiazole
3,4-Dichloro-1,2,5-thiadiazole
4,5-Dichloro-2,1,3-thiadiazole
3,4-二氯-1,2,5-噻二唑
CAS Number
5728-20-1
EC Number
227-232-7
MDL Number
MFCD00010072
Beilstein Number
606585
PubChem SID
162216406
24855668
PubChem CID
79804

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.004141  LogD (pH = 7.4) 2.004141 
Log P 2.004141  Molar Refractivity 32.5664 cm3
Polarizability 11.533679 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Colorless Oil expand Show data source
Boiling Point
157-159°C expand Show data source
158 °C(lit.) expand Show data source
Flash Point
>100°C(212°F) expand Show data source
Density
1.644 expand Show data source
1.648 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5620 expand Show data source
n20/D 1.561(lit.) expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
Hygroscopic expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN2810 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
25-52/53 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
36/39-45-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H402-H412 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P273-P264-P301+P310-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C2Cl2N2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 258903 external link
Packaging
10, 50 g in glass bottle
Toronto Research Chemicals - D435985 external link
3,4-Dichloro-1,2,5-thiadiazole is a chlorinated thiadiazole that is a potent inhibitors of nitrification in soil. 3,4-Dichloro-1,2,5-thiadiazole is used as a building block in the preparaton of the β-adrenergic blocking agent, Timolol (T443700).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • McCarty, G.W. et al.: Biol. Fert. Soils, 8, 204 (1989)
  • • Weinstock, L. et al.: J. Med. Chem., 23, 1178 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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