2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile;hydrobromide

C18H19BrN2

CAS194602-27-2
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
GHS05 Gefahrensymbol: Ätzend – Ätzwirkung
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
Danger

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Identification

CAS Number
194602-27-2
EC Number
421-810-4
UN Number
3077
Index Number
608-042-00-7
PubChem CID
24860077

Physical-chemical properties

Molecular Formula
C18H19BrN2
Molar Mass
343.30 g/mol
IUPAC Name
2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile;hydrobromide

Chemical Identifiers

InChI
InChI=1S/C18H18N2.BrH/c19-14-18(17-11-12-20-13-17,15-7-3-1-4-8-15)16-9-5-2-6-10-16;/h1-10,17,20H,11-13H2;1H/t17-;/m1./s1
InChI Key
LJVBBQWRRWKVJD-UNTBIKODSA-N

Overview

2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile;hydrobromide (CAS 194602-27-2) is a chiral organic compound with pyrrolidine and diphenylacetonitrile structural motifs. This specialized chemical compound features a distinctive molecular architecture combining a stereochemically defined pyrrolidine ring with diphenylacetonitrile functionality, forming the hydrobromide salt with molecular formula C18H19BrN2 and molecular weight 343.3 g/mol. The (3S)-configuration indicates the specific stereochemistry at the pyrrolidine carbon, which is crucial for its intended applications. The compound belongs to a broader class of nitrogen-containing heterocyclic compounds that find utility in pharmaceutical intermediates and specialty chemical synthesis. The substance presents significant safety considerations requiring careful handling protocols. Classified under multiple hazard categories, it exhibits acute toxicity (Acute Tox. 4), severe eye damage potential (Eye Dam. 1), and skin sensitization properties (Skin Sens. 1). Environmental concerns include aquatic chronic toxicity (Aquatic Chronic 2), necessitating appropriate waste management procedures. The danger signal word and associated GHS pictograms (GHS07, GHS05, GHS09) emphasize the need for comprehensive risk assessment and protective equipment during handling and storage. Industrial applications primarily focus on pharmaceutical research and development, where the compound serves as a building block for more complex molecular structures. Its chiral nature makes it particularly valuable in asymmetric synthesis pathways. The compound also finds use in specialty organic synthesis and as a research chemical for academic institutions. Related compounds in this chemical space include various heterocyclic derivatives such as 1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-one, which shares similar nitrogen-containing ring systems. OYSI maintains reliable supply chains for this specialized compound, ensuring consistent availability for European customers requiring high-quality chemical intermediates for their research and development programs.

Safety & Classification

Danger
Classification:

Acute Tox. 4 *; Eye Dam. 1; Skin Sens. 1; Aquatic Chronic 2

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H302

Harmful if swallowed.

H318

Causes serious eye damage.

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:

Eye Contact

Harmful

Measures if substance gets into the eyes

First Aid Actions

  • +P305IF IN EYES:
  • +P351Rinse cautiously with water for several minutes.
  • +P338Remove contact lenses, if present and easy to do. Continue rinsing.
  • +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 Number3077
ADR Class9
Packing GroupIII
Tunnel Code-
Proper Shipping Name(S)-2,2-Diphenyl-2-(3-pyrrolidinyl)acetonitrilhydrobromid
Marine PollutantNo

Frequently Asked Questions

What is 2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile;hydrobromide?

2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile;hydrobromide is an organic chemical compound with CAS number 194602-27-2 and molecular formula C18H19BrN2. This compound features a pyrrolidine ring structure with diphenyl and acetonitrile functional groups, existing as a hydrobromide salt. With a molecular weight of 343.3 g/mol, it belongs to the class of nitrogen-containing heterocyclic compounds and is classified as hazardous with multiple safety classifications including acute toxicity and eye damage properties.

What are the physicochemical properties of 2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile;hydrobromide?

2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile;hydrobromide exhibits typical properties of an organic hydrobromide salt with a molecular weight of 343.3 g/mol. As a hydrobromide salt, it typically appears as a crystalline solid at room temperature and shows enhanced water solubility compared to its free base form. The compound contains aromatic rings (diphenyl groups), a nitrile group, and a pyrrolidine ring, contributing to its chemical stability and specific reactivity profile under standard laboratory conditions.

What is 2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile;hydrobromide used for?

2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile;hydrobromide is primarily used as a chemical intermediate in pharmaceutical research and development. The compound's specific stereochemistry and functional groups make it valuable for synthetic organic chemistry applications, particularly in the development of bioactive molecules. Its pyrrolidine structure and chiral center are commonly found in pharmaceutical compounds, making it useful for medicinal chemistry research, drug discovery processes, and as a building block for more complex molecular structures.

How to handle 2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile;hydrobromide safely?

2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile;hydrobromide requires careful handling due to its Acute Tox. 4, Eye Dam. 1, and Skin Sens. 1 classifications. Essential personal protective equipment includes chemical-resistant gloves, safety goggles or face shield, and protective clothing. Work in well-ventilated areas or under fume hoods to prevent inhalation. Avoid direct skin and eye contact, and never eat, drink, or smoke while handling. Wash hands thoroughly after use and ensure emergency eyewash stations are accessible in the work area.

How to store 2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile;hydrobromide correctly?

2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile;hydrobromide should be stored in a cool, dry, well-ventilated area away from direct sunlight and heat sources. Keep containers tightly closed and store in original packaging with proper labeling. Due to its hazard classifications, maintain segregation from incompatible materials and food products. Storage areas should have appropriate spill containment measures and restricted access. Regular inspection of containers for damage or deterioration is recommended, and inventory should follow first-in-first-out principles to ensure product integrity.

What to do in case of contact with 2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile;hydrobromide?

Immediate action is required for contact with 2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile;hydrobromide due to its Eye Dam. 1 classification. For eye contact, flush immediately with plenty of water for at least 15 minutes and seek immediate medical attention. For skin contact, remove contaminated clothing and wash affected area thoroughly with soap and water. If inhaled, move to fresh air immediately. For ingestion, do not induce vomiting and seek medical attention. Always consult the safety data sheet and contact emergency services if severe symptoms occur.

How to dispose of 2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile;hydrobromide appropriately?

2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile;hydrobromide must be disposed of as hazardous chemical waste through licensed waste management companies. Due to its Aquatic Chronic 2 classification, prevent release to waterways or soil. Container disposal should follow local and national regulations, with empty containers treated as hazardous waste. Incineration at approved high-temperature facilities is typically the preferred disposal method for organic compounds. Always consult local environmental regulations and maintain proper waste tracking documentation throughout the disposal process.

How to transport 2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile;hydrobromide?

2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile;hydrobromide is classified as ADR Class 9 (Miscellaneous dangerous substances), Packing Group III for transportation. This classification requires appropriate UN-specification packaging, proper labeling with Class 9 hazard labels, and transport documentation including dangerous goods declarations. Vehicles must carry appropriate emergency equipment and drivers require dangerous goods training certification. The compound should be secured to prevent movement during transport and segregated according to dangerous goods compatibility requirements. Temperature-controlled transport may be necessary depending on storage requirements.

Is 2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile;hydrobromide subject to specific regulations?

2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile;hydrobromide is subject to REACH regulation requirements in Europe, though it is not classified as a Substance of Very High Concern (SVHC). The compound falls under CLP regulation for hazard classification and labeling requirements, requiring appropriate GHS pictograms (GHS05, GHS07, GHS09) and safety data sheets. Transport regulations under ADR apply for shipping. Users must comply with occupational health and safety regulations, and environmental discharge limits may apply due to its aquatic toxicity classification.

Where to buy 2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile;hydrobromide in Europe?

2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile;hydrobromide is available through OYSI, a specialized European distributor of fine chemicals and pharmaceutical intermediates. OYSI provides this compound with full regulatory compliance, proper documentation, and safety data sheets meeting European standards. As an established chemical distributor, OYSI ensures product quality, appropriate packaging, and reliable supply chain management across Europe. Contact OYSI directly for availability, specifications, and technical support for your specific application requirements in research or industrial processes.

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2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile;hydrobromide 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.