1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile

C19H23NO3

CAS152630-47-2
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
GHS08 Gefahrensymbol: Gesundheitsgefahr – Gesundheitsgefahr
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
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Identification

CAS Number
152630-47-2
EC Number
427-450-4
UN Number
2811
Index Number
608-048-00-X
PubChem CID
9861604

Physical-chemical properties

Molecular Formula
C19H23NO3
Molar Mass
313.40 g/mol
IUPAC Name
1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile

Chemical Identifiers

InChI
InChI=1S/C19H23NO3/c1-22-17-7-6-14(12-18(17)23-16-4-2-3-5-16)19(13-20)10-8-15(21)9-11-19/h6-7,12,16H,2-5,8-11H2,1H3
InChI Key
URXUAYQZIDJXGT-UHFFFAOYSA-N

Overview

1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile (CAS 152630-47-2) is an organic nitrile compound with both aromatic and alicyclic structural features. This specialized chemical intermediate, with molecular formula C19H23NO3 and molecular weight 313.4 g/mol, represents a complex organic molecule combining multiple functional groups including a nitrile group, ketone functionality, and methoxy-substituted aromatic ring with cyclopentyloxy substituent. The compound's unique structural architecture makes it valuable in pharmaceutical synthesis and advanced organic chemistry applications. From a safety perspective, this substance requires careful handling due to its classification as Acute Tox. 4, STOT RE 2, Skin Sens. 1, and Aquatic Chronic 2 under CLP regulation. The warning signal word and associated GHS pictograms (GHS07, GHS08, GHS09) indicate potential health hazards including acute toxicity, specific target organ toxicity, skin sensitization, and aquatic environmental concerns. Its ADR classification 6.1 designates it as a toxic substance requiring appropriate transport precautions. The compound finds primary applications in pharmaceutical intermediate synthesis, where its complex structure serves as a building block for active pharmaceutical ingredients. It is also utilized in specialty chemical manufacturing and research applications requiring sophisticated organic molecules. Unlike simpler aromatic compounds such as 4-aminophenol, this molecule's multi-ring system and diverse functional groups provide unique reactivity patterns for specialized synthetic transformations. Industrial users appreciate its stability under standard storage conditions while maintaining reactivity at specific functional sites. The compound's solubility characteristics and thermal properties make it suitable for various synthetic protocols in controlled manufacturing environments. OYSI maintains reliable supply chains for this specialized chemical intermediate, supporting pharmaceutical and fine chemical industries across Europe.

Safety & Classification

Warning
Classification:

Acute Tox. 4 *; STOT RE 2 *; Skin Sens. 1; Aquatic Chronic 2

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H302

Harmful if swallowed.

H373

May cause damage to organs through prolonged or repeated exposure.

H317

May cause an allergic skin reaction.

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

Skin Contact

Irritant

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

Harmful

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 Number2811
ADR Class6.1
Packing GroupIII
Tunnel CodeE
Proper Shipping Name1-(3-Cyclopentyloxy-4-methoxyphenyl)-4-oxo-cyclohexancarbonitril
Marine PollutantNo

Frequently Asked Questions

What is 1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile?

1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile is an organic chemical compound with the molecular formula C19H23NO3 and CAS number 152630-47-2. This synthetic molecule features a cyclohexanone ring connected to a substituted phenyl group and contains both cyclopentyloxy and methoxy functional groups. With a molecular weight of 313.4 g/mol, it is classified as a specialized chemical intermediate used in various industrial applications requiring specific structural properties.

What are the physicochemical properties of 1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile?

1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile is an organic compound with a molecular weight of 313.4 g/mol and molecular formula C19H23NO3. The compound contains multiple functional groups including ketone, nitrile, ether linkages, and aromatic systems. Its complex structure with cyclopentyloxy and methoxy substituents influences its physical properties. Specific data regarding melting point, boiling point, density, and solubility characteristics would need to be determined through analytical testing or referenced from detailed technical specifications.

What is 1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile used for?

1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile is primarily used as a chemical intermediate in pharmaceutical and specialty chemical synthesis. Its unique structural features, including the cyclohexanone core with nitrile functionality and substituted phenyl ring, make it valuable for developing complex organic molecules. The compound may serve in medicinal chemistry research, custom synthesis projects, and specialized industrial applications where its specific molecular architecture provides desired reactivity or biological activity profiles.

How to handle 1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile safely?

1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile requires careful handling due to its Acute Tox. 4, STOT RE 2, and Skin Sens. 1 classifications. Essential safety measures include wearing appropriate personal protective equipment such as chemical-resistant gloves, safety goggles, and protective clothing. Work in well-ventilated areas or under fume hoods to minimize inhalation exposure. Avoid skin and eye contact, and prevent ingestion. The compound displays GHS07, GHS08, and GHS09 pictograms with a Warning signal word.

How to store 1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile correctly?

1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile should be stored in tightly sealed containers in a cool, dry, well-ventilated area away from heat sources and direct sunlight. Given its hazard classifications including skin sensitization and environmental concerns (Aquatic Chronic 2), storage areas must prevent environmental release. Keep containers properly labeled and segregated from incompatible materials. Storage facilities should comply with local chemical storage regulations and include appropriate containment measures for potential spills.

What to do in case of contact with 1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile?

Immediate first aid measures for 1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile exposure include: For skin contact, remove contaminated clothing and wash affected area thoroughly with soap and water. In case of eye contact, flush immediately with clean water for at least 15 minutes. If inhaled, move to fresh air immediately. If ingested, do not induce vomiting and seek immediate medical attention. Given its Acute Tox. 4 and skin sensitization properties, always consult a physician after exposure and provide the safety data sheet.

How to dispose of 1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile appropriately?

1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile must be disposed of through authorized hazardous waste management facilities due to its toxic and environmental hazard classifications. The compound requires special handling as hazardous waste under European waste regulations. Never dispose of through regular waste streams or pour down drains due to its Aquatic Chronic 2 classification. Contact licensed waste disposal contractors familiar with organic chemical wastes and ensure proper documentation throughout the disposal process.

How to transport 1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile?

1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile is classified under ADR Class 6.1 (Toxic substances), Packing Group III for transportation purposes. This classification requires appropriate packaging, labeling, and documentation according to dangerous goods regulations. Transport vehicles must comply with ADR requirements for Class 6.1 substances, including proper placarding and driver certification. Packages must be properly marked with UN numbers, hazard labels, and shipping names. Consult current ADR regulations and qualified dangerous goods specialists for specific transport requirements.

Is 1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile subject to special regulations?

1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile is subject to standard REACH registration and CLP classification requirements in Europe but is not currently listed as an SVHC substance. The compound must comply with standard chemical safety regulations including proper classification, labeling, and safety data sheet provisions. Users must follow workplace safety regulations for hazardous chemicals and environmental protection measures due to its aquatic toxicity classification. Always verify current regulatory status as chemical regulations are subject to updates.

Where to buy 1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile in Europe?

1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile is available through OYSI, a specialized European distributor of technical chemicals and pharmaceutical intermediates. OYSI provides access to high-quality specialty chemicals for research, development, and industrial applications across Europe. As a professional chemical supplier, OYSI ensures proper handling, documentation, and regulatory compliance for hazardous materials. Contact OYSI directly for availability, technical specifications, safety documentation, and pricing information for your specific application requirements.

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Data Sources

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