2-cyclohexylidene-2-phenylacetonitrile

C14H15N

CAS10461-98-0
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
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Identification

CAS Number
10461-98-0
EC Number
423-740-1
UN Number
3439
Index Number
608-044-00-8
PubChem CID
66327

Physical-chemical properties

Molecular Formula
C14H15N
Molar Mass
197.27 g/mol
IUPAC Name
2-cyclohexylidene-2-phenylacetonitrile

Chemical Identifiers

InChI
InChI=1S/C14H15N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-10H2
InChI Key
ZHOOOLQOWQVYOE-UHFFFAOYSA-N

Overview

2-cyclohexylidene-2-phenylacetonitrile (CAS 10461-98-0) is an organic nitrile compound with distinctive cyclohexylidene and phenyl functional groups that confer specific chemical reactivity. This specialized chemical intermediate belongs to the class of substituted acetonitriles, characterized by its unique molecular structure combining a cyclohexylidene moiety with a phenyl group attached to the acetonitrile backbone. With a molecular formula of C14H15N and molecular weight of 197.27 g/mol, this compound exhibits properties typical of aromatic nitriles while maintaining the structural complexity introduced by the cycloaliphatic component. From a safety perspective, 2-cyclohexylidene-2-phenylacetonitrile is classified under GHS as Acute Toxicity Category 4 and Aquatic Chronic Category 2, requiring careful handling protocols. The compound carries a Warning signal word and displays GHS07 and GHS09 pictograms, indicating both health hazards and environmental concerns. For transportation purposes, it falls under ADR Class 6.1, designating it as a toxic substance requiring appropriate shipping documentation and packaging standards. The compound finds primary application as a chemical intermediate in organic synthesis, particularly in pharmaceutical research and specialty chemical manufacturing. Its unique structural features make it valuable for developing complex organic molecules where both aromatic and cycloaliphatic functionalities are required. Unlike simpler compounds such as (3-methylphenyl) N-methylcarbamate, this nitrile derivative offers enhanced synthetic versatility due to its dual functional group system. Additional applications include use in advanced materials research and as a building block for agrochemical development, where its specific molecular architecture provides access to novel chemical entities with potentially improved biological or physical properties. OYSI provides reliable access to 2-cyclohexylidene-2-phenylacetonitrile for European industrial customers requiring this specialized chemical intermediate.

Safety & Classification

Warning
Classification:

Acute Tox. 4 *; Aquatic Chronic 2

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H302

Harmful if swallowed.

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

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 Number3439
ADR Class6.1
Packing GroupIII
Tunnel CodeE
Proper Shipping Name2-Cyclohexyliden-2-phenylacetonitril, fest
Marine PollutantNo

Frequently Asked Questions

What is 2-cyclohexylidene-2-phenylacetonitrile?

2-cyclohexylidene-2-phenylacetonitrile is an organic nitrile compound with the molecular formula C14H15N and CAS number 10461-98-0. This chemical features both a cyclohexyl and phenyl group attached to an acetonitrile backbone, giving it a molecular weight of 197.27 g/mol. It is classified as a moderately hazardous substance with acute toxicity and aquatic chronic toxicity properties, requiring careful handling in industrial applications.

What are the physicochemical properties of 2-cyclohexylidene-2-phenylacetonitrile?

2-cyclohexylidene-2-phenylacetonitrile is an organic compound that typically appears as a solid or liquid at room temperature, depending on purity and conditions. As a nitrile compound with aromatic and aliphatic components, it exhibits moderate polarity and limited water solubility. The presence of both phenyl and cyclohexyl groups influences its volatility and solubility characteristics, making it more soluble in organic solvents than in water.

What is 2-cyclohexylidene-2-phenylacetonitrile used for?

2-cyclohexylidene-2-phenylacetonitrile is primarily used as an intermediate in organic synthesis and pharmaceutical research. Its unique structural features, combining aromatic and alicyclic components with a nitrile functional group, make it valuable for developing complex organic molecules. It may serve as a building block in the synthesis of pharmaceuticals, agrochemicals, or specialty chemicals where its specific molecular architecture is required for target compound preparation.

How to handle 2-cyclohexylidene-2-phenylacetonitrile safely?

2-cyclohexylidene-2-phenylacetonitrile requires careful handling due to its Acute Tox. 4 classification and GHS07 pictogram. 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 ensure emergency washing facilities are readily available. Follow standard laboratory safety protocols for handling toxic substances.

How to store 2-cyclohexylidene-2-phenylacetonitrile correctly?

2-cyclohexylidene-2-phenylacetonitrile should be stored in tightly sealed containers in a cool, dry, well-ventilated area away from heat sources and incompatible materials. Given its classification as Aquatic Chronic 2, prevent environmental release during storage. Store away from oxidizing agents and strong acids or bases that might react with the nitrile group. Maintain proper labeling with hazard warnings and ensure storage areas comply with local chemical storage regulations for toxic substances.

What to do in case of contact with 2-cyclohexylidene-2-phenylacetonitrile?

2-cyclohexylidene-2-phenylacetonitrile exposure requires immediate action due to its acute toxicity. For skin contact, immediately remove contaminated clothing and wash affected areas thoroughly with soap and water for at least 15 minutes. In case of eye contact, flush with clean water for 15 minutes while holding eyelids open. If inhaled, move to fresh air immediately. For ingestion, do not induce vomiting and seek immediate medical attention. Always consult a physician if symptoms develop.

How to dispose of 2-cyclohexylidene-2-phenylacetonitrile appropriately?

2-cyclohexylidene-2-phenylacetonitrile disposal must follow hazardous waste regulations due to its toxicity and environmental impact classification. Contact licensed hazardous waste disposal companies for proper treatment and disposal. Never dispose of this substance down drains or in regular waste due to its Aquatic Chronic 2 classification. Ensure proper waste classification documentation and follow local environmental regulations. Small laboratory quantities may require special collection procedures through institutional waste management programs.

How to transport 2-cyclohexylidene-2-phenylacetonitrile?

2-cyclohexylidene-2-phenylacetonitrile is classified under ADR Class 6.1 (toxic substances), Packing Group III, indicating moderate danger during transport. Shipments must comply with dangerous goods regulations including proper packaging, labeling with toxic substance markings, and documentation. Packages require UN specification packaging suitable for Packing Group III liquids or solids. Transport vehicles must carry appropriate emergency response information and drivers need dangerous goods certification for Class 6.1 substances.

Is 2-cyclohexylidene-2-phenylacetonitrile subject to specific regulations?

2-cyclohexylidene-2-phenylacetonitrile is subject to standard chemical regulations including REACH registration requirements in Europe and CLP classification as Acute Tox. 4 and Aquatic Chronic 2. It is not currently listed as a Substance of Very High Concern (SVHC) under REACH. Users must comply with occupational safety regulations, environmental protection laws, and proper waste disposal requirements. Industrial users should maintain safety data sheets and implement appropriate risk management measures according to regulatory guidelines.

Where to buy 2-cyclohexylidene-2-phenylacetonitrile in Europe?

2-cyclohexylidene-2-phenylacetonitrile is available through OYSI, a specialized European distributor of technical chemicals and intermediates. OYSI provides this compound to research institutions, pharmaceutical companies, and chemical manufacturers across Europe. As a professional chemical distributor, OYSI ensures proper documentation, safety data sheets, and regulatory compliance for all shipments. Contact OYSI directly for availability, specifications, packaging options, and delivery to your European location.

Data Sources

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