[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 potent biological activity and significant toxicological properties. This specialized organophosphate derivative represents a complex chemical structure combining phosphate ester functionality with a chlorinated butenoyl backbone and diethylamino substitution. With the molecular formula C10H19ClNO5P and a molecular weight of 299.69 g/mol, this compound exhibits unique reactivity patterns characteristic of both organophosphorus chemistry and halogenated organic molecules. The presence of the phosphate group contributes to its biological activity, while the chloro-substituted double bond system provides additional reactive sites for various chemical transformations. The compound carries significant safety considerations, classified under multiple hazard categories including acute toxicity (categories 2 and 3), mutagenicity (category 2), and environmental hazards for aquatic ecosystems. The danger signal word and associated GHS pictograms (GHS06, GHS08, GHS09) reflect its serious health and environmental risks. Transport classification under ADR class 6.1 emphasizes its toxic nature, requiring specialized handling protocols and safety measures during storage and distribution. Industrial applications typically involve specialized synthetic processes where organophosphate functionality is required, particularly in research and development contexts. The compound may serve as an intermediate in pharmaceutical synthesis or as a specialized reagent in organic chemistry applications. Unlike simpler compounds such as N-methylaniline, this phosphate derivative requires enhanced safety protocols due to its complex toxicological profile. OYSI maintains availability of this specialized organophosphate compound for qualified industrial customers requiring high-purity chemical intermediates for technical applications.

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 organophosphate compound with the molecular formula C10H19ClNO5P and CAS number 13171-21-6. This chemical substance 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 and specialized safety measures in industrial applications.

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 is a complex organophosphate compound with a molecular weight of 299.69 g/mol. The substance contains multiple functional groups including phosphate ester, amide, and chloro substituents, which influence its chemical behavior. As an organophosphate derivative, it likely exhibits moderate polarity and specific reactivity patterns. Detailed physicochemical data such as melting point, boiling point, and solubility parameters should be consulted from the safety data sheet for specific handling requirements.

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 utilized in specialized industrial applications requiring organophosphate chemistry. Given its complex molecular structure containing phosphate and amide functionalities, it may serve as an intermediate in chemical synthesis or specialized manufacturing processes. The compound's specific applications depend on its unique chemical properties, though its high toxicity classification limits its use to controlled industrial environments with appropriate safety measures and qualified personnel.

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

[3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate requires strict safety protocols due to its Acute Tox. 2 and Acute Tox. 3 classification. Personnel must wear full personal protective equipment including chemical-resistant gloves, safety goggles, and respiratory protection. Work should be conducted in well-ventilated areas or under fume hoods. Avoid skin contact, inhalation, and ingestion. Emergency eyewash stations and safety showers must be readily accessible. Only trained personnel should handle this substance.

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

[3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate must be stored in a secure, well-ventilated area away from heat sources and incompatible materials. The storage facility should be equipped with appropriate containment systems and restricted access due to its high toxicity. Containers must be tightly sealed and properly labeled with hazard information. Temperature and humidity should be controlled according to manufacturer specifications. Regular inspections of containers and storage conditions are essential to prevent deterioration or accidental release.

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

Immediate action is required if contact occurs 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 rinse thoroughly with water for at least 15 minutes. If inhaled, move to fresh air immediately. For eye contact, flush with clean water for 15 minutes. In case of ingestion, do not induce vomiting. Seek immediate medical attention in all cases and provide the safety data sheet to medical personnel.

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

[3-chloro-4-(diethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate must be disposed of as hazardous waste through licensed waste management companies due to its high toxicity and environmental hazard classification (Aquatic Acute 1, Aquatic Chronic 1). The substance cannot be disposed of in regular waste streams or sewage systems. Disposal must comply with local and international waste regulations including proper documentation and tracking. Empty containers should also be treated as hazardous waste unless properly decontaminated according to regulatory requirements.

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 high toxicity during transport. It requires specialized packaging, labeling, and documentation according to dangerous goods regulations. Only certified carriers qualified for toxic substance transport can handle shipments. Proper emergency response information must accompany the shipment, and specific routing restrictions may apply. All transport personnel must be trained in handling procedures for Class 6.1 dangerous goods.

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 comprehensive chemical regulations including REACH registration and CLP classification requirements in Europe. While not currently listed as a SVHC, its Muta. 2 classification and high acute toxicity make it subject to strict handling and notification requirements. Users must comply with occupational exposure limits, waste management regulations, and transport classifications. Import/export may require additional permits depending on jurisdiction and intended use.

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. As a highly regulated substance with significant safety requirements, it is only supplied to qualified industrial customers with appropriate handling facilities and trained personnel. OYSI provides comprehensive documentation including safety data sheets, certificates of analysis, and regulatory compliance information. Customers must demonstrate proper storage capabilities and safety protocols before purchase authorization.

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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.