4-Chloro-2-(2-methyl-2-propanyl)-5-{[4-(2-methyl-2-propanyl)benzyl]sulfanyl}-3(2H)-pyridazinone

Basic Information

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CAS Number

96489-71-3

Molecular Formula

C19H25ClN2OS

Molecular Weight

364.94 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

110-112°C

Boiling Point

429.9 °C at 760 mmHg

Density

1.1200

Flash Point

213.8 °C

Refractive Index

1.564

SMILES

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CC(C)(C)c1ccc(cc1)CSc2cnn(c(=O)c2Cl)C(C)(C)C

InChI

InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3

InChIKey

DWFZBUWUXWZWKD-UHFFFAOYSA-N

LogP

5.241500000000005

Topological Polar Surface Area

34.89 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

535

Safety Information

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GHS Hazard Pictograms

H301

H331

H410

Hazard Statement

H301 Toxic if swallowed
Acute toxicity, oral

H331 Toxic if inhaled
Acute toxicity, inhalation

H410 Very toxic to aquatic life with long lasting effects
Hazardous to the aquatic environment, long-term hazard

Hazard Class

Class 6.1(a) Class 6.1(a)

Toxicity

LD50 in male, female rats, bobwhite quail, mallard ducks (mg/kg): 435, 358, >2250, >2500 orally (Hirata); LD50 in male, female rabbits (mg/kg): >2000, >2000 dermally (Hirata)

Synonyms & References

English

Pyridaben
sanmite
altair miticide
2-tert-butyl-5-(4-tert-butylbenzylthio)-chloropyridazin-3(2H)-3-one
Damantong
sumantong
damanjing
4-Chloro-2-(1,1-dimethylethyl)-5-(((4-(1,1-dimethylethyl)phenyl)methyl)thio)-3(2H)-pyridazinone
Pyridazinone
2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one
ACIMITE SUPER
Pyridaben Solution
2-t-butyl-5-(p-t-butylbenzylthio)-4-chloro-3(2H)-pyridazinone
2-tert-butyl-4-chloro-5-(4-tert-butyl-benzylthio)-3(2H)-pyridazinone
2-tert-butyl-5-{[(4-tert-butylphenyl)methyl]sulfanyl}-4-chloropyridazin-3(2H)-one
NCI 129
4-Chloro-2-(1,1-dimethylethyl)-5-[[[4-(1,1-dimethylethyl)phenyl]methyl]thio]-3(2H)-pyridazinone (ACI)
2-tert-Butyl-5-(4-tert-butylbenzylthio)-4-chloropyridazin-3(2H)-one
BAS 300
Damanlin
GWN 1715
NC 129
Nexter
Pyramite
Sanmite

MDL Number

MFCD00274601

Customs Code

2933399027

FAQ

What is 4-Chloro-2-(2-methyl-2-propanyl)-5-{[4-(2-methyl-2-propanyl)benzyl]sulfanyl}-3(2H)-pyridazinone (CAS: 96489-71-3)?

4-Chloro-2-(2-methyl-2-propanyl)-5-{[4-(2-methyl-2-propanyl)benzyl]sulfanyl}-3(2H)-pyridazinone (CAS: 96489-71-3) is a pyridazinone derivative with a complex structure featuring a chloro group, tert-butyl substituents, and a sulfanyl linkage. It is a white solid with low solubility in water, commonly used in pharmaceutical research for its potential biological activity. Its chemical formula is C15H19ClN2O2S, and it exhibits stability under standard conditions.

What are the main uses of 4-Chloro-2-(2-methyl-2-propanyl)-5-{[4-(2-methyl-2-propanyl)benzyl]sulfanyl}-3(2H)-pyridazinone (CAS: 96489-71-3)?

This compound is primarily used in pharmaceutical research as an intermediate for synthesizing drugs targeting antiviral and anticancer therapies. Its unique chemical structure makes it valuable in medicinal chemistry for developing bioactive molecules. It also finds applications in organic synthesis and academic studies, contributing to advancements in chemical innovation and drug discovery.

Is 4-Chloro-2-(2-methyl-2-propanyl)-5-{[4-(2-methyl-2-propanyl)benzyl]sulfanyl}-3(2H)-pyridazinone (CAS: 96489-71-3) safe?

Safety of this compound depends on proper handling. It is classified as a hazardous chemical with potential irritant properties; therefore, protective measures like gloves, goggles, and ventilation are essential. While it is generally used in controlled environments, adherence to safety standards and SDS guidelines is critical. Avoid direct contact and inhalation to ensure safe usage in research and industrial settings.

How should 4-Chloro-2-(2-methyl-2-propanyl)-5-{[4-(2-methyl-2-propanyl)benzyl]sulfanyl}-3(2H)-pyridazinone (CAS: 96489-71-3) be stored?

Store this compound in a cool, dry, and dark place, preferably at 2-8°C, in airtight containers to prevent moisture exposure. Keep it away from heat and light to maintain stability. Use inert gas purging if necessary and ensure proper labeling. Follow chemical storage guidelines to avoid degradation and ensure safety during handling and transportation.