3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one

C19H15ClO4

CAS81-82-3
GHS08 Gefahrensymbol: Gesundheitsgefahr – Gesundheitsgefahr
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Identification

CAS Number
81-82-3
EC Number
201-378-1
UN Number
3027
Index Number
607-057-00-6
PubChem CID
54682651

Physical-chemical properties

Molecular Formula
C19H15ClO4
Molar Mass
342.80 g/mol
IUPAC Name
3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one

Chemical Identifiers

InChI
InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3
InChI Key
DEKWZWCFHUABHE-UHFFFAOYSA-N

Overview

3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one (CAS 81-82-3) is a synthetic coumarin derivative with anticoagulant properties and industrial applications in rodenticide formulations. This chlorinated coumarin compound, with molecular formula C19H15ClO4 and molecular weight 342.8 g/mol, belongs to the 4-hydroxycoumarin family of anticoagulant substances. The molecule features a chromen-2-one core structure substituted with a 4-chlorophenyl group and a ketone-containing side chain, which contributes to its biological activity and stability profile. As indicated by its EC number 201-378-1, this substance is well-established in European chemical commerce and regulatory frameworks. From a safety perspective, this compound is classified under the Globally Harmonized System with hazard classes STOT RE 2 and Aquatic Chronic 3, requiring a "Warning" signal word and GHS08 pictogram due to potential organ toxicity following repeated exposure. Transport regulations classify it under ADR Class 6.1, reflecting its toxic properties and necessitating appropriate handling protocols during distribution and storage. Industrial applications primarily center on rodenticide formulations where its anticoagulant mechanism provides effective pest control solutions. The compound also finds use in specialized research applications and as an intermediate in the synthesis of related coumarin derivatives. Unlike simpler phenolic compounds such as 4-nitrophenol or 4-aminophenol, this complex coumarin structure offers specific biological activity profiles that make it valuable for targeted applications. Technical professionals requiring this specialized coumarin derivative can source high-quality material through OYSI's European distribution network, ensuring compliance with regional chemical regulations and industry standards.

Safety & Classification

Warning
Classification:

STOT RE 2 *; Aquatic Chronic 3

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H373

May cause damage to organs through prolonged or repeated exposure.

H412

Harmful 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 Number3027
ADR Class6.1
Packing GroupIII
Tunnel CodeE
Proper Shipping NameCoumachlor (ISO)
Marine PollutantNo

Frequently Asked Questions

What is 3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one?

3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one is an organic compound with the molecular formula C19H15ClO4 and CAS number 81-82-3. This chlorinated chromen-2-one derivative has a molecular weight of 342.8 g/mol and belongs to the coumarin family. The compound contains a 4-chlorophenyl group and a hydroxychromen-2-one core structure, making it a complex aromatic molecule with potential biological activity.

What are the physicochemical properties of 3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one?

3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one is a solid organic compound at room temperature with a molecular weight of 342.8 g/mol. The presence of chlorine, hydroxyl, and carbonyl functional groups influences its polarity and solubility characteristics. As an aromatic compound with both hydrophobic and hydrophilic regions, it likely exhibits moderate solubility in organic solvents and limited water solubility.

What is 3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one used for?

3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one is primarily used as an intermediate in pharmaceutical and chemical synthesis. Its chromen-2-one structure makes it valuable for developing compounds with potential biological activities. The molecule serves as a building block in organic synthesis, particularly in the production of more complex pharmaceutical intermediates and research chemicals for various industrial applications.

How to handle 3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one safely?

3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one requires careful handling due to its STOT RE 2 classification. Wear appropriate personal protective equipment including chemical-resistant gloves, safety goggles, and protective clothing. Work in well-ventilated areas or under fume hoods to minimize exposure. Avoid inhalation, skin contact, and ingestion. Follow proper hygiene practices and wash hands thoroughly after handling.

How to store 3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one correctly?

3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one should be stored in a cool, dry, well-ventilated area away from heat sources and direct sunlight. Keep containers tightly closed and properly labeled. Store separately from incompatible materials such as strong oxidizing agents. Maintain storage temperature below 25°C when possible and ensure proper secondary containment to prevent environmental release.

What to do in case of contact with 3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one?

In case of skin contact with 3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one, immediately wash with soap and plenty of water for at least 15 minutes. For eye contact, rinse thoroughly with water for 15 minutes and remove contact lenses if present. If inhaled, move to fresh air immediately. In case of ingestion, do not induce vomiting and seek immediate medical attention. Always consult a physician if symptoms persist.

How to dispose of 3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one properly?

3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one must be disposed of according to local and national hazardous waste regulations. Contact licensed waste disposal companies for proper treatment and disposal. Due to its Aquatic Chronic 3 classification, prevent release to the environment. Incineration at authorized facilities is typically the preferred disposal method for organic compounds, following all applicable environmental protection guidelines.

How to transport 3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one?

3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one is classified as ADR Class 6.1 (toxic substances), Packing Group III. Transport requires appropriate UN-specification packaging and proper shipping documentation. Vehicles must display relevant hazard placards and carry emergency response information. Drivers need ADR certification for dangerous goods transport. Ensure packages are properly labeled, marked, and secured during transportation according to international dangerous goods regulations.

Is 3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one subject to specific regulations?

3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one is subject to REACH regulation in Europe and requires registration for import/manufacture above one tonne per year. The compound is not currently listed as an SVHC (Substance of Very High Concern). CLP classification requires appropriate labeling with GHS08 pictogram and 'Warning' signal word. Additional national regulations may apply depending on intended use and quantities handled.

Where to buy 3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one in Europe?

3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one is available through OYSI, a specialized European distributor of technical chemicals and pharmaceutical intermediates. OYSI provides reliable supply with proper documentation, safety data sheets, and regulatory compliance support. Contact OYSI directly for availability, packaging options, and technical support. Ensure your supplier meets all REACH registration requirements and provides appropriate quality certificates for your intended application.

Data Sources

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