1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate

C14H19O6P

CAS7700-17-6
GHS06 Gefahrensymbol: Giftig – Totenkopf mit Knochen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
Danger

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Identification

CAS Number
7700-17-6
EC Number
231-720-5
UN Number
3018
Index Number
015-109-00-9
PubChem CID
5371578

Physical-chemical properties

Molecular Formula
C14H19O6P
Molar Mass
314.27 g/mol
IUPAC Name
1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate

Chemical Identifiers

InChI
InChI=1S/C14H19O6P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2)13-8-6-5-7-9-13/h5-10,12H,1-4H3/b11-10+
InChI Key
XXXSILNSXNPGKG-ZHACJKMWSA-N

Overview

1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate (CAS 7700-17-6) is an organophosphorus compound with acute toxicity properties and environmental hazard characteristics. This specialized organophosphorus ester belongs to a class of compounds featuring both phenyl and phosphoryl functional groups, making it particularly relevant for industrial applications requiring specific chemical reactivity. With the molecular formula C14H19O6P and a molecular weight of 314.27 g/mol, this compound exhibits the structural complexity typical of advanced chemical intermediates used in pharmaceutical and agricultural chemistry sectors. The substance is classified under multiple hazard categories, including Acute Toxicity Category 3 and Aquatic Acute/Chronic Category 1, requiring careful handling protocols and appropriate safety measures. The GHS06 and GHS09 pictograms indicate both acute toxicity and environmental hazards, while the ADR Class 6.1 classification designates it as a toxic substance for transportation purposes. These safety characteristics necessitate specialized storage conditions and trained personnel for handling operations. Industrial applications typically include use as a chemical intermediate in pharmaceutical synthesis, particularly in the development of compounds with similar phosphoryl ester structures. The compound may also serve as a precursor in the production of specialized agrochemical formulations, where its reactivity profile complements other organophosphorus derivatives. Related compounds in this chemical family include diethoxy-[(5-phenyl-1,2-oxazol-3-yl)oxy]-sulfanylidene-lambda5-phosphane, which shares similar structural features and potential applications in synthetic chemistry. OYSI provides this high-purity chemical intermediate to qualified industrial customers across Europe, supporting advanced chemical manufacturing and research applications.

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

H311

Toxic in contact with skin.

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

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

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

Frequently Asked Questions

What is 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate?

1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate is an organophosphorus compound with the molecular formula C14H19O6P and CAS number 7700-17-6. This chemical has a molecular weight of 314.27 g/mol and features a phenylethyl ester group combined with a dimethoxyphosphoryloxy substituent on a butenoate backbone. It is classified as a hazardous substance with acute toxicity properties and environmental concerns, requiring careful handling and specialized safety measures in industrial applications.

What are the physicochemical properties of 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate?

1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate is an organic compound with a molecular weight of 314.27 g/mol and molecular formula C14H19O6P. As an organophosphorus ester, it typically exhibits moderate lipophilicity due to its phenyl and alkyl components. The compound contains both hydrophobic aromatic regions and polar phosphate groups, affecting its solubility characteristics. Specific physical properties such as melting point, boiling point, and exact solubility data should be verified through technical documentation for precise applications.

What is 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate used for?

1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate is primarily used in specialized chemical synthesis and research applications. As an organophosphorus compound, it may serve as an intermediate in pharmaceutical synthesis, agricultural chemical production, or as a reagent in organic chemistry research. Its specific ester structure makes it valuable for applications requiring controlled reactivity and selective chemical transformations. Due to its hazardous classification, its use is typically restricted to professional industrial settings with appropriate safety infrastructure.

How to handle 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate safely?

1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate requires strict safety protocols due to its Acute Tox. 3 classification and Danger signal word. Essential protective equipment includes chemical-resistant gloves, safety goggles, and respiratory protection in well-ventilated areas. Work should be conducted in fume hoods to prevent inhalation exposure. Avoid skin and eye contact, and ensure emergency eyewash stations and safety showers are accessible. Only trained personnel should handle this substance, following established chemical safety procedures and workplace exposure limits.

How to store 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate correctly?

1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate must be stored in a secure, well-ventilated chemical storage area away from incompatible materials. Keep containers tightly sealed in a cool, dry location away from heat sources and direct sunlight. Due to its acute toxicity and environmental hazard classification, storage areas should be restricted to authorized personnel only. Implement appropriate containment measures to prevent environmental release. Maintain proper inventory records and inspect containers regularly for damage or deterioration to ensure continued safe storage.

What to do in case of contact with 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate?

1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate exposure requires immediate first aid due to its acute toxicity. For skin contact, immediately remove contaminated clothing and flush affected areas with copious amounts of water for at least 15 minutes. In case of eye contact, rinse thoroughly with water and seek immediate medical attention. If inhaled, move the person to fresh air and monitor breathing. For ingestion, do not induce vomiting and seek immediate medical care. Always consult a poison control center or medical professional for specific guidance.

How to dispose of 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate properly?

1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate must be disposed of as hazardous waste through licensed waste management companies due to its toxic and environmentally hazardous properties. Never dispose of this substance through regular waste streams or pour down drains. Collection, transportation, and disposal must comply with local environmental regulations and hazardous waste classifications. Maintain detailed waste disposal records and use only certified hazardous waste contractors. Small quantities may require special packaging and labeling according to dangerous goods regulations.

How to transport 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate?

1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate is classified under ADR Class 6.1 (toxic substances), Packing Group II, indicating significant transport restrictions. Transportation requires proper dangerous goods packaging, labeling with appropriate hazard diamonds, and accompanying transport documents. Vehicles must carry emergency equipment and drivers need dangerous goods certification. Shipments must comply with quantity limitations and routing restrictions. Professional logistics companies experienced in hazardous materials transport should handle all shipping arrangements to ensure regulatory compliance and safety.

Is 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate subject to special regulations?

1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate is subject to comprehensive chemical safety regulations under REACH and CLP in Europe. Its classification as Acute Tox. 3 and aquatic hazard categories triggers specific labeling, safety data sheet, and handling requirements. While not currently listed as SVHC, it requires registration for commercial use above tonnage thresholds. Companies must implement risk management measures, provide worker training, and maintain exposure records. Additional national restrictions may apply depending on specific use applications and quantities handled.

Where to buy 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate in Europe?

1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate is available through OYSI, a specialized European distributor of technical chemicals. As a professional chemical supplier, OYSI provides this regulated substance to qualified industrial customers with appropriate handling capabilities and regulatory compliance. Purchase requires verification of intended use, safety infrastructure, and regulatory authorization due to the substance's hazardous classification. OYSI ensures proper packaging, documentation, and transport arrangements according to dangerous goods regulations for safe delivery across European markets.

Data Sources

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