2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione

C19H15FN2O4

CAS103361-09-7
GHS08 Gefahrensymbol: Gesundheitsgefahr – Gesundheitsgefahr
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
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Identification

CAS Number
103361-09-7
UN Number
3077
Index Number
613-166-00-X
PubChem CID
92425

Physical-chemical properties

Molecular Formula
C19H15FN2O4
Molar Mass
354.30 g/mol
IUPAC Name
2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione

Chemical Identifiers

InChI
InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2
InChI Key
FOUWCSDKDDHKQP-UHFFFAOYSA-N

Overview

2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione (CAS 103361-09-7) is a fluorinated benzoxazine derivative with specialized pharmaceutical and research applications. This complex heterocyclic compound features a unique molecular structure combining benzoxazine and tetrahydroisoindole moieties, connected through a fluorine-substituted aromatic system. With a molecular formula of C19H15FN2O4 and molecular weight of 354.3 g/mol, this substance represents an advanced synthetic intermediate used primarily in pharmaceutical research and specialty chemical applications. The compound exhibits significant biological activity due to its structural complexity, incorporating both nitrogen-containing heterocycles and a strategically positioned fluorine atom that enhances its pharmacological properties. The propynyl group attached to the benzoxazine ring further contributes to its reactivity profile, making it valuable for synthetic chemistry applications. Safety considerations are paramount when handling this material, as it is classified with reproductive toxicity category 2 and presents acute and chronic aquatic toxicity risks. The GHS08 and GHS09 pictogrammes indicate potential health hazards and environmental concerns, requiring appropriate protective equipment and containment measures during use. Industrial applications include pharmaceutical intermediate synthesis, agrochemical development, and specialized research applications. Unlike simpler compounds such as 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline, this fluorinated benzoxazine offers enhanced selectivity and potency in biological systems. The compound serves as a key building block for developing novel therapeutic agents and advanced materials requiring precise molecular architecture. OYSI provides this specialized chemical compound to qualified research institutions and pharmaceutical companies throughout Europe, ensuring proper documentation and regulatory compliance for professional applications.

Safety & Classification

Warning
Classification:

Repr. 2; Aquatic Acute 1; Aquatic Chronic 1

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

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

Transport (ADR)

UN Number3077
ADR Class9
Packing GroupIII
Tunnel Code-
Proper Shipping NameFlumioxazin (ISO)
Marine PollutantNo

Frequently Asked Questions

What is 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?

2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione is a complex organic compound with the molecular formula C19H15FN2O4 and CAS number 103361-09-7. This fluorinated benzoxazine derivative has a molecular weight of 354.3 g/mol and features both benzoxazin and tetrahydroisoindole functional groups. The compound is classified as a reproductive toxicant (Category 2) and poses acute and chronic aquatic hazards, requiring careful handling in professional applications.

What are the physicochemical properties of 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?

This compound exhibits typical properties of fluorinated organic molecules with its molecular weight of 354.3 g/mol and complex aromatic structure. The presence of fluorine, nitrogen, and oxygen heteroatoms influences its polarity and potential hydrogen bonding capabilities. The benzoxazine and tetrahydroisoindole ring systems contribute to its structural rigidity. Specific physical properties such as melting point, boiling point, and solubility data would require detailed analytical characterization for precise determination.

What is 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione used for?

This compound is primarily used in pharmaceutical research and development as an intermediate or active pharmaceutical ingredient. Its complex structure containing fluorine and multiple nitrogen-containing heterocycles makes it valuable in medicinal chemistry applications. The benzoxazine scaffold is commonly found in bioactive compounds with potential therapeutic properties. It may also serve as a building block for the synthesis of more complex pharmaceutical compounds or as a research tool in chemical biology studies.

How to handle 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione safely?

Safe handling requires appropriate personal protective equipment including chemical-resistant gloves, safety goggles, and laboratory coats due to its reproductive toxicity classification (Repr. 2). Work should be conducted in well-ventilated areas or under fume hoods to prevent inhalation exposure. Avoid skin and eye contact, and prevent release to the environment given its aquatic toxicity. Use proper laboratory techniques, ensure adequate training for handlers, and maintain emergency procedures readily available.

How to store 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione correctly?

Proper storage requires a cool, dry, well-ventilated area away from incompatible materials and ignition sources. The compound should be kept in tightly sealed original containers, protected from moisture and light. Given its environmental hazards, storage areas must have appropriate containment measures to prevent environmental release. Maintain segregation from oxidizing agents and other reactive chemicals. Regular inventory checks and proper labeling according to GHS requirements (GHS08, GHS09 pictograms) are essential.

What to do in case of contact with 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?

Immediate first aid measures include removing contaminated clothing and rinsing affected skin thoroughly with water for at least 15 minutes. For eye contact, flush with clean water for 15-20 minutes while holding eyelids open. If inhaled, move the person to fresh air and monitor breathing. Given the reproductive toxicity concerns, seek immediate medical attention in all exposure cases and provide the safety data sheet to medical personnel for proper treatment guidance.

How to dispose of 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione appropriately?

Disposal must comply with local, national, and international waste regulations due to its environmental hazard classification. The compound requires treatment as hazardous waste and should never be discharged to sewers or the environment. Contact licensed waste disposal contractors specializing in pharmaceutical and hazardous chemical waste. Incineration at authorized high-temperature facilities is typically the preferred disposal method. Maintain proper documentation of waste disposal activities and chain of custody records.

How to transport 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?

Transportation follows ADR Class 9 regulations as a miscellaneous dangerous substance in Packing Group III, indicating moderate danger level. Proper packaging must meet UN specification requirements with appropriate marking and labeling including GHS pictograms (GHS08, GHS09). Transport documents must include proper shipping names, hazard classes, and emergency contact information. Ensure vehicle compatibility and driver training for hazardous materials transport according to ADR regulations.

Is 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione subject to specific regulations?

This compound is subject to REACH registration requirements and CLP classification regulations within the European Union. Its reproductive toxicity (Repr. 2) and environmental hazard classifications trigger specific regulatory obligations including safety data sheet requirements, workplace exposure limits, and environmental protection measures. While not currently listed as an SVHC, regular monitoring of regulatory updates is recommended. Import/export may require additional permits depending on jurisdiction and intended use.

Where to buy 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione in Europe?

OYSI serves as a reliable European distributor for this specialized chemical compound, providing professional-grade materials with proper documentation and regulatory compliance. As an established chemical distributor, OYSI ensures appropriate handling, storage, and transport according to European regulations. Professional customers can contact OYSI for availability, technical specifications, and regulatory documentation. Given the specialized nature of this compound, advance ordering and proper qualification of end-use applications may be required.

Services for 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione

ADR Consulting for 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione

2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione 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.