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. This chlorinated coumarin compound, with molecular formula C19H15ClO4 and molecular weight 342.8 g/mol, represents an important class of synthetic organic chemicals widely utilized in industrial and research applications. The substance features a complex heterocyclic structure combining a chromen-2-one core with a chlorophenyl substituent, giving it distinctive chemical and biological properties. Known by its IUPAC designation, this compound belongs to the broader family of substituted coumarins, which are valued for their diverse pharmacological and industrial utilities. From a safety perspective, this substance is classified under the GHS system with the warning signal word and requires careful handling protocols. It carries STOT RE 2 classification indicating potential organ toxicity following repeated exposure, along with Aquatic Chronic 3 designation reflecting environmental considerations. The compound falls under ADR Class 6.1 for transportation purposes, emphasizing the need for appropriate safety measures during storage and handling. The GHS08 pictogram reinforces the importance of respiratory and systemic health precautions when working with this material. Industrial applications typically include use as an intermediate in pharmaceutical synthesis, particularly in anticoagulant research and development. The compound also finds application in specialty chemical manufacturing and as a research tool in biochemical studies. Like related compounds such as 4-nitrophenol and 4-aminophenol, it serves important roles in synthetic organic chemistry processes. OYSI maintains reliable supply chains for this specialized compound, supporting European industrial and research customers with consistent availability and technical expertise.

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 contains a 4-chlorophenyl group attached to an oxobutyl chain. The compound features a hydroxylated coumarin backbone, making it part of the chromenone family of organic molecules with potential pharmaceutical or industrial applications.

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 the chlorophenyl group and hydroxyl functionality suggests limited water solubility but good solubility in organic solvents. The compound's chromenone structure typically exhibits crystalline properties, and the chlorine substitution may influence its melting point and stability characteristics compared to non-halogenated analogs.

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 synthesis and chemical research applications. Its chromenone structure makes it valuable for developing anticoagulant compounds or other bioactive molecules. The compound may also serve as a building block in organic synthesis, particularly in the development of medicinal chemistry compounds or as a research standard in analytical laboratories studying coumarin derivatives.

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 indicating potential organ toxicity with repeated exposure. Wear appropriate personal protective equipment including safety glasses, chemical-resistant gloves, and lab coats. Work in well-ventilated areas or under fume hoods to minimize inhalation exposure. Avoid skin and eye contact, and ensure proper hygiene practices including thorough handwashing 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 tightly sealed containers in a cool, dry, well-ventilated area away from direct sunlight and heat sources. Keep containers upright and properly labeled with hazard information. Store away from incompatible materials such as strong oxidizing agents and bases. Maintain storage temperatures according to supplier specifications and ensure adequate segregation from food, feed, and consumables to prevent cross-contamination.

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 the affected area with plenty of soap and water for at least 15 minutes. For eye contact, rinse thoroughly with clean water for 15 minutes while keeping eyelids open. If inhaled, move the person to fresh air and seek medical attention if respiratory irritation occurs. Remove contaminated clothing and seek medical advice if symptoms persist or worsen.

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 hazardous waste disposal companies for proper treatment and disposal. Do not discharge into drains, waterways, or soil due to its Aquatic Chronic 3 classification. Contaminated packaging should also be treated as hazardous waste. Maintain proper documentation of disposal activities and follow your facility's chemical waste management procedures.

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 for transportation. Packages must comply with appropriate UN specifications and bear proper hazard labels and markings. Use authorized carriers experienced in handling toxic materials and ensure proper shipping documentation including safety data sheets. Packages should be secured to prevent damage during transit and segregated according to 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 for registration and safety assessment in the European Union. The compound is classified under CLP regulation with STOT RE 2 and Aquatic Chronic 3 hazard classifications, requiring appropriate labeling with GHS08 pictogram and 'Warning' signal word. It is not currently listed as a Substance of Very High Concern (SVHC), but users must comply with occupational exposure limits and environmental protection requirements.

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 European distributor of specialty chemicals. OYSI provides this compound to pharmaceutical, research, and industrial customers across Europe with proper documentation including certificates of analysis and safety data sheets. Contact OYSI's technical sales team for availability, packaging options, and regulatory compliance documentation to ensure the product meets your specific application requirements and quality standards.

Data Sources

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