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 featuring a pyrrolidine ring system with dual phenyl substituents and nitrile functionality. This specialized pharmaceutical intermediate represents a complex organic molecule with significant stereochemical importance due to its (3S)-pyrrolidine configuration. The compound exists as a hydrobromide salt, enhancing its stability and solubility characteristics compared to the free base form. With a molecular formula of C18H19BrN2 and molecular weight of 343.3 g/mol, this substance exhibits the structural complexity typical of advanced pharmaceutical building blocks. The molecule's unique architecture combines several pharmacologically relevant structural motifs: the pyrrolidine heterocycle, diphenylacetonitrile framework, and chiral center. This combination makes it particularly valuable in medicinal chemistry applications where stereoselectivity is crucial. The presence of the nitrile group provides additional synthetic versatility, allowing for further chemical transformations during drug development processes. From a safety perspective, this compound requires careful handling protocols due to its classification as Acute Tox. 4, Eye Dam. 1, Skin Sens. 1, and Aquatic Chronic 2. The GHS07, GHS05, and GHS09 pictograms indicate potential health hazards, corrosive properties, and environmental concerns respectively. The ADR Class 9 classification designates it as a miscellaneous dangerous substance for transportation purposes. Primary industrial applications include pharmaceutical research and development, custom synthesis projects, and as a chiral building block in asymmetric synthesis. The compound finds particular utility in developing neurological therapeutics, where pyrrolidine-containing structures are prevalent. Unlike simpler heterocyclic compounds such as 1H-indol-6-ol, this molecule offers enhanced structural complexity for sophisticated drug design applications. OYSI maintains reliable supply channels for this specialized pharmaceutical intermediate to support European research and manufacturing operations.

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 the molecular formula C18H19BrN2 and CAS number 194602-27-2. This substance has a molecular weight of 343.3 g/mol and contains a pyrrolidine ring structure combined with diphenyl groups and a nitrile function, forming a hydrobromide salt. It is classified as a hazardous chemical requiring careful handling due to its toxicity and corrosive 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 is a solid compound at room temperature with a molecular weight of 343.3 g/mol. As a hydrobromide salt, it typically exhibits good solubility in polar solvents like water and alcohols. The compound contains aromatic rings, a pyrrolidine heterocycle, and a nitrile group, contributing to its chemical stability. Specific physical properties such as melting point, color, and odor should be verified through technical data sheets from suppliers.

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 research chemical and pharmaceutical intermediate. Its pyrrolidine-containing structure makes it valuable in medicinal chemistry for drug development and synthesis of bioactive compounds. The compound may serve as a building block in the preparation of more complex molecules or as a reference standard in analytical applications. Industrial applications are typically limited to specialized chemical synthesis and pharmaceutical research laboratories.

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, and protective clothing. Work in well-ventilated areas or under fume hoods to avoid inhalation. Prevent skin and eye contact, as the substance can cause severe eye damage and skin sensitization. Always wash hands thoroughly after handling and follow standard laboratory safety protocols.

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 tightly sealed containers in a cool, dry, and well-ventilated area away from heat sources and direct sunlight. Keep containers properly labeled and segregated from incompatible materials. Due to its hazardous classification, store in designated chemical storage areas with appropriate containment measures. Maintain storage temperatures as specified by the supplier and regularly inspect containers for signs of deterioration or leakage.

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

2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile;hydrobromide exposure requires immediate action due to its corrosive and toxic nature. For skin contact, immediately wash with plenty of water for at least 15 minutes and remove contaminated clothing. In case of eye contact, flush immediately with water for at least 15 minutes and seek medical attention due to potential severe eye damage. If inhaled, move to fresh air immediately. For ingestion, do not induce vomiting and seek immediate medical attention. Always consult the safety data sheet for complete first aid procedures.

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 disposal must comply with local, national, and international hazardous waste regulations due to its toxic and environmentally harmful properties. Contact licensed hazardous waste disposal companies for proper treatment and disposal. Never dispose of this substance down drains, in regular waste streams, or into the environment. Contaminated containers, clothing, and materials should also be treated as hazardous waste. Maintain proper documentation of waste disposal activities as required by applicable regulations.

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 purposes. This classification requires appropriate packaging, labeling, and documentation according to dangerous goods regulations. Packages must display proper hazard labels and shipping names. Transportation should only be carried out by qualified personnel familiar with dangerous goods handling procedures. Ensure compliance with national and international transportation regulations including proper vehicle requirements and route restrictions.

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

2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile;hydrobromide is subject to various chemical regulations including REACH registration requirements in Europe and CLP classification obligations. The substance is not currently listed as an SVHC (Substance of Very High Concern) under REACH. However, its hazardous classification requires compliance with occupational health and safety regulations, chemical safety assessments, and proper labeling according to GHS standards. Users must maintain safety data sheets and implement appropriate risk management measures in accordance with applicable chemical legislation.

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 chemical products serving research and industrial customers across Europe. OYSI provides quality chemical products with proper documentation, safety data sheets, and regulatory compliance support. The compound can also be sourced from other specialized chemical suppliers focusing on research chemicals and pharmaceutical intermediates. When purchasing, ensure suppliers provide appropriate certificates of analysis, safety documentation, and comply with applicable regulations.

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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.