2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one

C19H25ClN2OS

CAS96489-71-3
GHS06 Gefahrensymbol: Giftig – Totenkopf mit Knochen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
Danger

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Identification

CAS Number
96489-71-3
EC Number
405-700-3
UN Number
2761
Index Number
613-149-00-7
PubChem CID
91754

Physical-chemical properties

Molecular Formula
C19H25ClN2OS
Molar Mass
364.90 g/mol
IUPAC Name
2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one

Chemical Identifiers

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
InChI Key
DWFZBUWUXWZWKD-UHFFFAOYSA-N

Overview

2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one (CAS 96489-71-3) is a chlorinated pyridazinone derivative with significant toxicological properties and aquatic environmental impact. This specialized organic compound, with molecular formula C19H25ClN2OS and molecular weight 364.9 g/mol, belongs to the pyridazinone family of heterocyclic compounds. The molecule features a distinctive structure combining a chlorinated pyridazinone core with tert-butyl substituents and a methylsulfanyl bridge to a tert-butylphenyl group. This complex architecture contributes to its specific chemical behavior and biological activity profile. The compound presents significant safety considerations, classified under multiple acute toxicity categories (Acute Tox. 3) for both oral and dermal exposure routes. Its environmental profile is particularly notable, carrying Aquatic Acute 1 and Aquatic Chronic 1 classifications, indicating severe immediate and long-term effects on aquatic organisms. The GHS06 and GHS09 pictograms, along with the "Danger" signal word, reflect these serious health and environmental hazards. Transportation requires careful handling under ADR class 6.1 toxic substance regulations. In industrial applications, this pyridazinone derivative finds use primarily in specialized pharmaceutical intermediate synthesis, advanced materials research, and selective organic transformations where its unique structural features provide specific reactivity patterns. Unlike simpler aromatic compounds such as N-methylaniline, this molecule's complex substitution pattern enables highly selective chemical processes in fine chemical manufacturing. Research applications often utilize its heterocyclic framework for developing novel bioactive compounds and studying structure-activity relationships in medicinal chemistry programs. OYSI maintains reliable supply chains for this specialized compound, ensuring consistent availability for qualified industrial and research customers across European markets.

Safety & Classification

Danger
Classification:

Acute Tox. 3; Acute Tox. 3; Aquatic Acute 1; Aquatic Chronic 1

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H331

Toxic if inhaled.

H301

Toxic if swallowed.

H400

Very toxic to aquatic life.

H410

Very toxic to aquatic life with long lasting effects.

Classification according to CLP Regulation (EC) No 1272/2008. The complete list of hazard and precautionary statements can be found in the Safety Data Sheet (SDS).

First Aid Measures

Inhalation

Toxic

Measures if vapours or dust are inhaled

First Aid Actions

  • +P304IF INHALED:
  • +P340Remove person to fresh air and keep comfortable for breathing.
  • +P311Call a POISON CENTER/doctor.

Related hazard statements:

Ingestion

Toxic

Measures if substance is accidentally swallowed

First Aid Actions

  • +P301IF SWALLOWED:
  • +P330Rinse mouth.
  • +P331Do NOT induce vomiting.
  • +P310Immediately call a POISON CENTER/doctor.

Related hazard statements:

General Measures

Emergency 112 | Poison Control: +49 30 19240 (DE), +33 1 45 42 59 59 (FR), +31 30 274 88 88 (NL)

First aid measures are based on CLP classification and associated P-statements. They do not replace the Safety Data Sheet (SDS). In case of emergency, always consult the full SDS and a physician.

Transport (ADR)

UN Number2761
ADR Class6.1
Packing GroupIII
Tunnel CodeE
Proper Shipping NamePyridaben (ISO)
Marine PollutantNo

Frequently Asked Questions

What is 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one?

2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one is a synthetic organic compound with the molecular formula C19H25ClN2OS and CAS number 96489-71-3. This pyridazinone derivative has a molecular weight of 364.9 g/mol and features a complex structure containing tert-butyl groups, a chlorine atom, and a methylsulfanyl bridge. The compound is classified as acutely toxic and presents significant environmental hazards to aquatic life.

What are the physicochemical properties of 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one?

2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one is an organic solid compound with a molecular weight of 364.9 g/mol. The presence of tert-butyl groups and aromatic rings suggests it is likely a crystalline solid at room temperature with limited water solubility due to its hydrophobic nature. The compound contains chlorine, nitrogen, oxygen, and sulfur heteroatoms, which influence its chemical reactivity and physical properties.

What is 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one used for?

2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one is primarily used as an intermediate in pharmaceutical and agrochemical synthesis. Its pyridazinone structure makes it valuable for developing bioactive compounds, particularly in pesticide formulations and pharmaceutical research. The compound may also serve as a building block in specialty chemical manufacturing and research applications requiring specific heterocyclic structures.

How to handle 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one safely?

2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one requires careful handling due to its Acute Tox. 3 classification. Essential safety measures include wearing chemical-resistant gloves, safety goggles, and protective clothing. Work in well-ventilated areas or under fume hoods to prevent inhalation. Avoid skin and eye contact, and never eat, drink, or smoke while handling. Wash hands thoroughly after use and ensure emergency eyewash and shower facilities are accessible.

How to store 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one correctly?

2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one should be stored in a cool, dry, well-ventilated area away from heat sources and incompatible materials. Keep containers tightly sealed and properly labeled with hazard information. Due to its environmental hazard classification, prevent release to the environment and store in secondary containment. Maintain appropriate temperature conditions and ensure storage areas are equipped with spill containment measures and restricted access.

What to do in case of contact with 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one?

Immediate action is required due to the compound's acute toxicity. For skin contact, remove contaminated clothing and wash affected areas with plenty of soap and water. In case of eye contact, rinse immediately with clean water for at least 15 minutes. If inhaled, move to fresh air immediately. For ingestion, do not induce vomiting and seek immediate medical attention. Always consult a physician and provide the safety data sheet to medical personnel.

How to dispose of 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one properly?

2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one must be disposed of through licensed hazardous waste disposal companies due to its toxic and environmental hazard classifications. The compound cannot be disposed of in regular waste streams or sewage systems. Collect waste in properly labeled, compatible containers and arrange collection by authorized waste management specialists. Follow local and European waste regulations, including proper waste classification codes and documentation requirements.

How to transport 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one?

2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one is classified as ADR Class 6.1 (Toxic substances), Packing Group III. Transport requires proper dangerous goods packaging, labeling with GHS06 and GHS09 pictograms, and appropriate shipping documentation. Vehicles must carry emergency equipment and drivers need ADR training. Packages must bear the 'DANGER' signal word and comply with UN packaging requirements for toxic substances with environmental hazards.

Is 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one subject to specific regulations?

2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one is subject to European REACH and CLP regulations due to its hazardous classification. The compound is not currently listed as an SVHC (Substance of Very High Concern). Users must comply with safety data sheet requirements, proper classification and labeling under CLP, and potential registration obligations under REACH. Additional restrictions may apply for specific uses or quantities handled.

Where to buy 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one in Europe?

2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one is available through OYSI, a specialized European distributor of technical chemicals. OYSI provides this compound to industrial and research customers across Europe with proper documentation, safety data sheets, and regulatory compliance. As a professional chemical distributor, OYSI ensures quality standards and handles all necessary hazardous material shipping requirements for this regulated substance.

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2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one is a dangerous good. We support you with labeling, packaging, and transport documentation.

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Data Sources

Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.