4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one

C33H25F3O4

CAS90035-08-8
GHS08 Gefahrensymbol: Gesundheitsgefahr – Gesundheitsgefahr
GHS06 Gefahrensymbol: Giftig – Totenkopf mit Knochen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
Danger

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Identification

CAS Number
90035-08-8
EC Number
421-960-0
UN Number
3027
Index Number
607-375-00-5
PubChem CID
54698175

Physical-chemical properties

Molecular Formula
C33H25F3O4
Molar Mass
542.50 g/mol
IUPAC Name
4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one

Chemical Identifiers

InChI
InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2
InChI Key
KKBGNYHHEIAGOH-UHFFFAOYSA-N

Overview

4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one (CAS 90035-08-8) is a complex organic compound featuring coumarin and tetrahydronaphthalene structural elements with significant biological activity. This sophisticated chemical compound represents a highly functionalized coumarin derivative with a molecular formula of C33H25F3O4 and molecular weight of 542.5 g/mol. The molecule incorporates multiple aromatic ring systems, including a chromen-2-one core linked to a tetrahydronaphthalene moiety through a phenyl ether bridge containing a trifluoromethyl substituent. This structural complexity contributes to its unique chemical properties and biological activities. The compound exhibits extremely hazardous characteristics, classified as Reproductive Category 1B and Acute Toxicity Category 1 across multiple exposure routes. The presence of GHS08, GHS06, and GHS09 pictograms indicates serious health hazards, acute toxicity, and environmental dangers. Its ADR Class 6.1 classification requires specialized handling and transportation protocols. The trifluoromethyl group enhances lipophilicity and metabolic stability, while the hydroxyl functionality on the coumarin ring system influences its reactivity profile. Industrial applications typically focus on specialized pharmaceutical intermediates and advanced materials research, where its unique structural features provide valuable synthetic building blocks. The compound also finds use in biochemical research applications, particularly in studies requiring compounds with specific receptor binding properties. Its structural relationship to simpler coumarin derivatives like 4-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one makes it valuable for structure-activity relationship studies. OYSI maintains availability of this specialized compound for qualified industrial and research customers requiring high-purity chemical intermediates.

Safety & Classification

Danger
Classification:

Repr. 1B; Acute Tox. 1; Acute Tox. 1; Acute Tox. 1; STOT RE 1; Aquatic Acute 1; Aquatic Chronic 1

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.

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

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 NameFlocoumafen (ISO)
Marine PollutantNo

Frequently Asked Questions

What is 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one?

4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one is a complex organic compound with CAS number 90035-08-8 and molecular formula C33H25F3O4. This synthetic molecule has a molecular weight of 542.5 g/mol and belongs to the chromen-2-one family, characterized by its intricate structure containing trifluoromethyl and phenyl groups. It is classified as extremely hazardous with multiple toxicity concerns including reproductive toxicity and acute toxicity.

What are the physicochemical properties of 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one?

This compound exhibits properties typical of complex organic molecules with its molecular weight of 542.5 g/mol and formula C33H25F3O4. The presence of trifluoromethyl groups typically imparts lipophilic characteristics and chemical stability. The multiple aromatic rings and hydroxyl functionality suggest limited water solubility but potential solubility in organic solvents. Specific physical properties such as melting point, boiling point, and exact solubility data would require detailed analytical characterization for precise determination.

What is 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one used for?

This compound is primarily used in specialized research and pharmaceutical applications due to its complex molecular structure. Its chromen-2-one backbone suggests potential applications in medicinal chemistry research, possibly as an intermediate in drug synthesis or as a research tool in biochemical studies. Given its high toxicity classification, its use is restricted to professional laboratory environments with appropriate safety measures and regulatory compliance for handling such hazardous substances.

How to safely handle 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one?

This substance requires extreme caution during handling due to its Acute Tox. 1 and Repr. 1B classifications. Full personal protective equipment including chemical-resistant gloves, safety goggles, and respiratory protection must be worn. Work should be conducted in a well-ventilated fume hood with emergency shower and eyewash stations nearby. Minimize exposure through proper containment procedures and ensure only trained personnel handle this material in designated laboratory areas with appropriate safety protocols.

How to properly store 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one?

This compound must be stored in a secure, well-ventilated area away from incompatible materials due to its high toxicity classification. Use appropriate secondary containment and ensure storage containers are properly labeled with GHS pictograms (GHS06, GHS08, GHS09). Store at controlled temperatures away from heat sources, oxidizing agents, and moisture. Access should be restricted to authorized personnel only, and storage areas must comply with local regulations for highly toxic substances.

What to do in case of contact with 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one?

Immediate action is critical due to the Acute Tox. 1 classification. For skin contact, remove contaminated clothing and flush affected area with copious amounts of water for at least 15 minutes. If inhaled, move to fresh air immediately and seek medical attention. For eye contact, rinse with water for at least 15 minutes while holding eyelids open. In all cases, seek immediate medical attention and provide safety data sheet to medical personnel.

How to properly dispose of 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one?

This substance requires disposal as hazardous waste due to its multiple danger classifications including acute toxicity and environmental hazards (Aquatic Acute 1, Aquatic Chronic 1). Disposal must be conducted through licensed hazardous waste contractors in accordance with local, national, and EU waste regulations. Never discharge to sewers, waterways, or general waste streams. Contaminated packaging and materials must also be treated as hazardous waste and disposed of appropriately.

How to transport 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one?

This substance is classified under ADR Class 6.1, Packing Group I, indicating it is highly toxic for transport purposes. Transportation requires specialized dangerous goods packaging, proper labeling with toxic substance markings, and compliance with ADR regulations. Only certified dangerous goods carriers should handle shipments, and proper documentation including transport emergency cards must accompany the shipment. Vehicles must display appropriate hazard placards during transport.

Is 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one subject to specific regulations?

This substance is subject to strict regulatory oversight under multiple frameworks including CLP regulation due to its Repr. 1B and Acute Tox. 1 classifications. While not currently listed as SVHC under REACH, its reproductive toxicity and extreme acute toxicity classifications subject it to stringent handling, labeling, and reporting requirements. Users must ensure compliance with occupational exposure limits, waste regulations, and transport restrictions according to EU and national legislation.

Where to buy 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one in Europe?

OYSI serves as a specialized European distributor for this highly regulated chemical compound. As a professional chemical distributor, OYSI ensures proper handling, documentation, and compliance with EU regulations for dangerous substances. Due to the extreme toxicity classification, purchases are restricted to qualified industrial and research customers with appropriate facilities and safety protocols. Contact OYSI directly for availability, regulatory documentation, and specialized shipping arrangements for this hazardous material.

Services for 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one

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4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one 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.