[3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate

C10H19ClNO5P

CAS13171-21-6
GHS08 Gefahrensymbol: Gesundheitsgefahr – Gesundheitsgefahr
GHS06 Gefahrensymbol: Giftig – Totenkopf mit Knochen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
Danger

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Identification

CAS Number
13171-21-6
EC Number
236-116-5
UN Number
3018
Index Number
015-022-00-6
PubChem CID
25750

Physical-chemical properties

Molecular Formula
C10H19ClNO5P
Molar Mass
299.69 g/mol
IUPAC Name
[3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate

Chemical Identifiers

InChI
InChI=1S/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3
InChI Key
RGCLLPNLLBQHPF-UHFFFAOYSA-N

Overview

[3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate (CAS 13171-21-6) is an organophosphate compound with mutagenic properties and high aquatic toxicity. This specialized organophosphate derivative represents a complex chemical structure combining phosphate ester functionality with a chlorinated enone system and diethylamino substitution. With its molecular formula C10H19ClNO5P and molecular weight of 299.69 g/mol, this compound exhibits significant biological activity that demands careful handling protocols. The substance is classified under multiple hazard categories including mutagenicity (Muta. 2), acute toxicity (Acute Tox. 2-3), and severe aquatic toxicity (Aquatic Acute 1, Aquatic Chronic 1). The compound's hazard profile, indicated by GHS pictograms GHS08 (health hazard), GHS06 (toxic), and GHS09 (environmental hazard), reflects its potential for causing genetic damage, acute poisoning, and environmental harm. Its ADR classification as Class 6.1 (toxic substances) necessitates specialized transport and storage requirements. Unlike simpler aromatic compounds such as N-methylaniline, this organophosphate structure presents more complex toxicological considerations due to its multifunctional chemical architecture. Primary industrial applications include use as an intermediate in pharmaceutical synthesis, agricultural chemical production, and specialized organic transformations where the unique reactivity of the chlorinated enone system is required. The compound's phosphate ester functionality makes it valuable in biochemical research applications, particularly in studies involving enzyme interactions and metabolic pathway investigations. OYSI maintains reliable supply chains for this technical-grade compound, ensuring consistent availability for qualified industrial customers throughout Europe with appropriate handling capabilities and regulatory compliance.

Safety & Classification

Danger
Classification:

Muta. 2; Acute Tox. 3 *; Acute Tox. 2 *; Aquatic Acute 1; Aquatic Chronic 1

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H341

Suspected of causing genetic defects.

H311

Toxic in contact with skin.

H300

Fatal 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

Skin Contact

Toxic

Measures if substance contacts the skin

First Aid Actions

  • +P302IF ON SKIN:
  • +P352Wash with plenty of water.
  • +P361Take off immediately all contaminated clothing.
  • +P313Get medical advice/attention.

Related hazard statements:

Ingestion

Fatal

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 Number3018
ADR Class6.1
Packing GroupII
Tunnel CodeD/E
Proper Shipping NamePhosphamidon (ISO)
Marine PollutantNo

Frequently Asked Questions

What is [3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate?

[3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate is an organophosphorus compound with the molecular formula C10H19ClNO5P and CAS number 13171-21-6. This chemical has a molecular weight of 299.69 g/mol and contains both phosphate and chlorinated functional groups. It is classified as a hazardous substance with mutagenic properties and acute toxicity, requiring careful handling in professional applications. The compound falls under multiple hazard classes including acute toxicity and aquatic toxicity.

What are the physicochemical properties of [3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate?

[3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate exhibits typical properties of organophosphorus compounds. With its molecular formula C10H19ClNO5P, it contains both hydrophilic phosphate groups and lipophilic organic portions. The presence of chlorine and phosphate functionalities influences its chemical reactivity and stability. As an organophosphorus ester, it may be susceptible to hydrolysis under certain pH conditions. Specific physical properties such as melting point, boiling point, and solubility data should be confirmed through technical specifications.

What is [3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate used for?

[3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate is primarily used as a chemical intermediate in pharmaceutical and agrochemical synthesis. Its organophosphorus structure makes it valuable in research applications and specialized chemical manufacturing processes. The compound may serve as a building block for developing more complex molecules or as a reagent in specific chemical reactions. Due to its hazardous classification, its use is restricted to professional industrial applications where appropriate safety measures can be implemented.

How to safely handle [3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate?

[3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate requires strict safety precautions due to its Acute Tox. 2 and Muta. 2 classifications. Essential personal protective equipment includes chemical-resistant gloves, safety goggles, and respiratory protection. Work must be conducted in well-ventilated areas or under fume hoods. Avoid skin contact, inhalation, and ingestion. Use appropriate containment measures to prevent environmental release. Follow GHS pictograms GHS08, GHS06, and GHS09 guidelines. Training in hazardous chemical handling is mandatory before use.

How to properly store [3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate?

[3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate must be stored in a secure, temperature-controlled environment away from incompatible materials. Keep containers tightly sealed and in original packaging to prevent contamination and degradation. Storage areas should be well-ventilated with restricted access due to the substance's toxicity classification. Implement secondary containment measures to prevent environmental release. Maintain inventory records and regular inspection schedules. Store away from heat sources, strong acids, and bases that could cause decomposition or hazardous reactions.

What to do in case of contact with [3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate?

Immediate medical attention is required for any contact with [3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate due to its high acute toxicity. For skin contact, remove contaminated clothing and flush affected area with plenty of water for at least 15 minutes. If inhaled, move to fresh air immediately. In case of eye contact, rinse continuously with water and seek medical care. For ingestion, do not induce vomiting and contact poison control immediately. Have safety data sheets readily available for emergency responders.

How to properly dispose of [3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate?

[3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate must be disposed of as hazardous waste through licensed waste management facilities. Due to its Aquatic Acute 1 and Aquatic Chronic 1 classifications, prevent any environmental release. Follow local and European waste regulations including the Basel Convention requirements. Incineration at high temperatures by authorized facilities is typically the preferred disposal method for organophosphorus compounds. Never dispose of through regular waste streams or sewage systems. Maintain disposal documentation for regulatory compliance and traceability.

How to transport [3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate?

[3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate is classified under ADR Class 6.1 (Toxic substances), Packing Group II, indicating significant transport hazards. Shipments require appropriate UN-specification packaging, proper labeling with GHS pictograms, and transport documentation. Drivers must hold ADR certification for Class 6.1 substances. Vehicles need appropriate placarding and emergency equipment. Quantities may be subject to limited quantity regulations. Ensure compliance with international transport regulations including IMDG for sea transport and IATA for air transport where permitted.

Is [3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate subject to specific regulations?

[3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate is subject to extensive European chemical regulations. Under CLP Regulation, it requires classification as Muta. 2, Acute Tox. 2, and aquatic toxicity categories with appropriate labeling and safety data sheets. REACH registration may be required depending on import/manufacture volumes. The substance is not currently listed as an SVHC but its mutagenic properties warrant careful regulatory monitoring. Additional restrictions may apply under national legislation. Users must comply with occupational exposure limits and environmental discharge restrictions.

Where to buy [3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate in Europe?

[3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate is available through OYSI, a specialized European distributor of technical chemicals. OYSI provides this compound to qualified industrial customers with appropriate handling capabilities and regulatory compliance. Due to the substance's hazardous classification, purchases require verification of proper storage facilities, trained personnel, and intended use documentation. Contact OYSI's technical team for availability, specifications, and regulatory support to ensure compliant procurement and handling of this controlled chemical substance.

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[3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate 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.