4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one

C19H16O4

CAS81-81-2
GHS08 Gefahrensymbol: Gesundheitsgefahr – Gesundheitsgefahr
GHS06 Gefahrensymbol: Giftig – Totenkopf mit Knochen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
Danger

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Identification

CAS Number
81-81-2
EC Number
201-377-6
UN Number
3027
Index Number
607-056-00-0
PubChem CID
54678486

Physical-chemical properties

Molecular Formula
C19H16O4
Molar Mass
308.30 g/mol
IUPAC Name
4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one

Chemical Identifiers

InChI
InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
InChI Key
PJVWKTKQMONHTI-UHFFFAOYSA-N

Overview

4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one (CAS 81-81-2) is a coumarin derivative with anticoagulant properties and significant biological activity. This synthetic organic compound, with molecular formula C19H16O4 and molecular weight 308.3 g/mol, belongs to the coumarin family and exhibits potent pharmacological effects. The substance features a complex structure combining a chromen-2-one backbone with a phenylbutyl side chain, contributing to its distinctive chemical and biological properties. As EC number 201-377-6 indicates, this compound has been extensively documented in European chemical registries due to its industrial significance. The compound presents serious safety considerations, classified under multiple hazard categories including reproductive toxicity (Repr. 1A), acute toxicity, and specific target organ toxicity. Its classification requires ADR Class 6.1 handling protocols and displays GHS pictograms for health hazards, toxicity, and environmental concerns. These safety characteristics necessitate specialized storage, handling, and transportation procedures in industrial applications. Primary industrial applications include pharmaceutical intermediate synthesis, where its coumarin structure serves as a precursor for anticoagulant medications. The compound also finds use in biochemical research and specialty chemical manufacturing. Unlike simpler aromatic compounds such as N-methylaniline, this molecule's complex structure enables specific biological interactions making it valuable in medicinal chemistry applications. The substance requires careful environmental management due to its Aquatic Chronic 2 classification, demanding appropriate waste treatment protocols. Industrial users must implement comprehensive safety measures including personal protective equipment, controlled atmosphere handling, and specialized disposal methods. OYSI maintains reliable supply chains for this specialized pharmaceutical intermediate, ensuring consistent availability for qualified industrial customers across European markets.

Safety & Classification

Danger
Classification:

Repr. 1A; Acute Tox. 1; Acute Tox. 1; Acute Tox. 2; STOT RE 1; Aquatic Chronic 2

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H330

Fatal if inhaled.

H310

Fatal in contact with skin.

H300

Fatal if swallowed.

H372

Causes damage to organs through prolonged or repeated exposure.

H411

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

Inhalation

Fatal

Measures if vapours or dust are inhaled

First Aid Actions

  • +P304IF INHALED:
  • +P340Remove person to fresh air and keep comfortable for breathing.
  • +P311Call a POISON CENTER/doctor.

Related hazard statements:

Skin Contact

Fatal

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

Fatal

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 Number3027
ADR Class6.1
Packing GroupI
Tunnel CodeC/E
Proper Shipping NameWarfarin (ISO)
Marine PollutantNo

Frequently Asked Questions

What is 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?

4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one is a synthetic anticoagulant compound with the molecular formula C19H16O4 and CAS number 81-81-2. This chromen-2-one derivative has a molecular weight of 308.3 g/mol and belongs to the coumarin family. It is classified as an extremely hazardous substance with reproductive toxicity and acute toxicity properties, requiring specialized handling and safety protocols in industrial applications.

What are the physicochemical properties of 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?

4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one is an organic compound with the molecular formula C19H16O4 and a molecular weight of 308.3 g/mol. As a chromen-2-one derivative, it typically appears as a crystalline solid at room temperature. The compound contains hydroxyl and carbonyl functional groups, which influence its solubility characteristics and chemical reactivity in various solvents and reaction conditions.

What is 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one used for?

4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one is primarily used as an anticoagulant in specialized pharmaceutical and research applications. This compound serves as an active ingredient in certain medical formulations and is utilized in laboratory research for studying blood coagulation mechanisms. Due to its high toxicity classification, its use is strictly limited to professional settings with appropriate safety measures and regulatory compliance.

How to handle 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one safely?

4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one requires extreme caution due to its Acute Tox. 1 and Repr. 1A classifications. Essential personal protective equipment includes nitrile gloves, safety goggles, and respiratory protection in well-ventilated areas. Work should be conducted in fume hoods with emergency shower access nearby. Avoid skin contact, inhalation, and ingestion. Only trained personnel should handle this substance following strict safety protocols and emergency procedures.

How to store 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one correctly?

4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one must be stored in a cool, dry, well-ventilated area away from incompatible materials. Keep containers tightly sealed and labeled according to GHS requirements with appropriate pictograms (GHS06, GHS08, GHS09). Store in dedicated chemical storage facilities with restricted access, away from food, beverages, and living areas. Ensure compliance with local regulations for highly toxic substances and maintain proper inventory records.

What to do in case of contact with 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?

Immediate medical attention is required for any contact with 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one due to its Acute Tox. 1 classification. For skin contact: remove contaminated clothing and rinse thoroughly with water for at least 15 minutes. For eye contact: flush with water immediately. If inhaled: move to fresh air and seek medical help. For ingestion: do not induce vomiting and contact poison control immediately. Always have emergency contact information readily available.

How to dispose of 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one appropriately?

4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one requires disposal as hazardous waste through licensed waste management companies specializing in highly toxic substances. Never dispose of this compound in regular waste, drains, or sewers due to its environmental and health risks. Container disposal must follow local hazardous waste regulations. Contact certified waste disposal services and maintain proper documentation for regulatory compliance and traceability of disposal activities.

How to transport 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?

4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one is classified under ADR Class 6.1, Packing Group I, indicating extremely dangerous toxic substances. Transportation requires specialized packaging, labeling, and documentation according to dangerous goods regulations. Only certified carriers with proper training and equipment should handle shipments. Vehicles must display appropriate hazard placards, and drivers need ADR certification. Emergency response information must accompany all shipments for incident management.

Is 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one subject to specific regulations?

4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one is subject to strict regulatory oversight under REACH, CLP, and national chemical control legislation due to its extreme toxicity profile. The compound requires safety data sheets, proper classification labeling, and may have restrictions on use, import, or distribution. Companies must comply with notification requirements and maintain detailed records. Regular monitoring and reporting may be mandatory depending on usage volumes and local regulatory frameworks.

Where to buy 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one in Europe?

4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one is available through OYSI, a specialized European distributor of technical chemicals. As a highly regulated substance, purchases require proper documentation, end-user certificates, and compliance verification. OYSI ensures all regulatory requirements are met and provides comprehensive safety documentation with shipments. Contact OYSI directly to discuss availability, regulatory compliance, and delivery arrangements for this controlled chemical substance.

Data Sources

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