Methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl]amino]benzoate
C19H19NO4
methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl]amino]benzoate
Consulting for Methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl]amino]benzoate
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Identification
- CAS Number
- 125778-19-0
- EC Number
- 424-430-7
- UN Number
- 3077
- Index Number
- 607-549-00-0
- PubChem CID
- 44147575
Physical-chemical properties
- Molecular Formula
- C19H19NO4
- Molar Mass
- 325.40 g/mol
- IUPAC Name
- methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl]amino]benzoate
Chemical Identifiers
- InChI
- InChI=1S/C19H19NO4/c1-13(9-14-7-8-17-18(10-14)24-12-23-17)11-20-16-6-4-3-5-15(16)19(21)22-2/h3-8,10-11,20H,9,12H2,1-2H3/b13-11+
- InChI Key
- LUXWNKRPTQDZRB-ACCUITESSA-N
Overview
Methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl]amino]benzoate (CAS 125778-19-0) is an organic compound featuring a benzodioxole moiety with specialized amino-ester functionality. This complex organic molecule represents a sophisticated chemical structure combining multiple functional groups including a methyl benzoate backbone, an enamine linkage, and a methylenedioxyphenyl substituent. With the molecular formula C19H19NO4 and a molecular weight of 325.4 g/mol, this compound exhibits unique structural characteristics that make it valuable for specific industrial applications. The presence of the 1,3-benzodioxole ring system, similar to structures found in various pharmaceutical and agrochemical compounds, contributes to its distinctive chemical properties. The compound is classified under EC number 424-430-7 and presents specific environmental considerations, being categorized as Aquatic Acute 1 and Aquatic Chronic 1 under the GHS classification system. This environmental profile requires careful handling protocols and appropriate waste management procedures, as indicated by the GHS09 pictogram and "Warning" signal word. Transportation falls under ADR Class 9, designating it as a miscellaneous dangerous substance for shipping purposes. Primary industrial applications include use as an intermediate in pharmaceutical synthesis, specialty chemical manufacturing, and research applications where the unique benzodioxole functionality is required. The compound's structural complexity makes it particularly valuable in the development of bioactive molecules and advanced materials. Unlike simpler compounds such as copper(1+) thiocyanate, this molecule offers sophisticated reactivity patterns due to its multiple functional groups. OYSI maintains reliable supply chains for this specialized chemical compound, ensuring consistent availability for European industrial customers requiring high-quality technical grade materials.
Safety & Classification
Aquatic Acute 1; Aquatic Chronic 1
GHS Pictograms
HHazard Statements (H-Statements)
Describe the nature and severity of the hazard
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
Transport (ADR)
| UN Number | 3077 |
| ADR Class | 9 |
| Packing Group | III |
| Tunnel Code | - |
| Proper Shipping Name | Methyl-trans-2-((3-(1,3-benzodioxol-5-yl)-2-methyl-1-propenyl)amino)benzoat |
| Marine Pollutant | No |
Frequently Asked Questions
What is methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl]amino]benzoate?
Methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl]amino]benzoate is an organic chemical compound with the molecular formula C19H19NO4 and CAS number 125778-19-0. This substance has a molecular weight of 325.4 g/mol and contains a benzodioxole group linked to a benzoate ester through an amino bridge. It is classified as hazardous to aquatic environments and requires careful handling in industrial applications.
What are the physicochemical properties of methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl]amino]benzoate?
The compound is an organic ester with a molecular weight of 325.4 g/mol and formula C19H19NO4. As a complex aromatic compound containing both ester and amino functional groups, it likely exists as a solid at room temperature. The presence of the benzodioxole ring system and methyl ester group influences its solubility characteristics, though specific physical properties require analytical determination.
What is methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl]amino]benzoate used for?
This compound serves as an intermediate in organic synthesis and pharmaceutical research applications. Its complex structure containing benzodioxole and benzoate moieties makes it valuable for developing bioactive compounds and specialty chemicals. The specific amino-substituted architecture allows for further chemical modifications in synthetic pathways, particularly in medicinal chemistry and fine chemical manufacturing processes.
How to handle methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl]amino]benzoate safely?
Safe handling requires standard laboratory protective equipment including safety glasses, chemical-resistant gloves, and appropriate clothing. Work in well-ventilated areas or under fume extraction systems to minimize exposure. Given its aquatic toxicity classification (Aquatic Acute 1, Aquatic Chronic 1), prevent environmental release and ensure proper containment. Follow good chemical hygiene practices and consult the safety data sheet for specific handling recommendations.
How to store methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl]amino]benzoate correctly?
Store the compound in tightly sealed containers in a cool, dry, well-ventilated area away from direct sunlight and heat sources. Keep away from incompatible materials and ensure secondary containment to prevent environmental contamination due to its aquatic toxicity. Maintain proper labeling with GHS09 pictogram and follow local storage regulations for hazardous chemicals to ensure long-term stability and safety.
What to do in case of contact with methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl]amino]benzoate?
In case of skin contact, immediately remove contaminated clothing and wash the affected area thoroughly with soap and water for at least 15 minutes. For eye contact, flush immediately with clean water for 15 minutes while holding eyelids open. If inhaled, move to fresh air immediately. Seek medical attention if irritation persists or if large amounts were involved. Do not induce vomiting if ingested.
How to dispose of methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl]amino]benzoate appropriately?
Disposal must comply with local, national, and international environmental regulations due to its aquatic toxicity classification. The compound requires treatment as hazardous waste and should never be released to sewers, waterways, or soil. Contact licensed hazardous waste disposal companies for proper collection and treatment. Incineration at appropriate facilities may be suitable, following all applicable waste management regulations and permits.
How to transport methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl]amino]benzoate?
The compound is classified as ADR Class 9 (Miscellaneous dangerous goods), Packing Group III, indicating it presents a lower degree of danger during transport. Use appropriate packaging that meets UN specification requirements for Class 9 materials. Ensure proper labeling with hazard identification numbers and environmental hazard markings. Follow ADR regulations for documentation, vehicle requirements, and driver training for safe transportation.
Is methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl]amino]benzoate subject to specific regulations?
The compound falls under EU CLP regulation requiring proper classification and labeling with Warning signal word and GHS09 pictogram. It is not currently listed as a Substance of Very High Concern (SVHC) under REACH regulation. However, its aquatic toxicity classification means it's subject to environmental protection measures and waste management regulations. Users must comply with occupational health and safety requirements in their respective jurisdictions.
Where to buy methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl]amino]benzoate in Europe?
OYSI serves as a reliable European distributor for this specialized chemical compound, offering professional supply chain management and regulatory compliance support. As an established chemical distributor, OYSI provides quality assurance and proper documentation for industrial and research applications. Contact OYSI directly for availability, packaging options, and delivery throughout Europe while ensuring all regulatory requirements are met for your specific application needs.
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Methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-1-enyl]amino]benzoate is a dangerous good. We support you with labeling, packaging, and transport documentation.
Data Sources
Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.