3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

C12H10Cl2F3NO

CAS61213-25-0
GHS08 Gefahrensymbol: Gesundheitsgefahr – Gesundheitsgefahr
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
Danger

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Identification

CAS Number
61213-25-0
EC Number
262-661-3
UN Number
3077
Index Number
613-334-00-2
PubChem CID
91677

Physical-chemical properties

Molecular Formula
C12H10Cl2F3NO
Molar Mass
312.11 g/mol
IUPAC Name
3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

Chemical Identifiers

InChI
InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2
InChI Key
OQZCSNDVOWYALR-UHFFFAOYSA-N

Overview

3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (CAS 61213-25-0) is a halogenated pyrrolidinone derivative with significant toxicity and environmental hazard properties. This specialized organic compound represents a complex heterocyclic molecule featuring multiple halogen substituents, including chlorine atoms and a trifluoromethyl group attached to a phenyl ring. With a molecular formula of C12H10Cl2F3NO and molecular weight of 312.11 g/mol, this pyrrolidin-2-one derivative exhibits unique chemical properties due to its electron-withdrawing halogen groups and aromatic substitution pattern. The compound is classified under EC number 262-661-3 and carries significant safety classifications including reproductive toxicity (Repr. 1B), acute toxicity (Acute Tox. 4), skin sensitization potential (Skin Sens. 1), and severe aquatic toxicity (Aquatic Acute 1, Aquatic Chronic 1). The presence of multiple chlorine atoms and the trifluoromethyl group contributes to the compound's stability and lipophilicity, while also raising environmental persistence concerns. These structural features distinguish it from related compounds such as 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole, which shares similar halogenated aromatic characteristics but differs in its heterocyclic core structure. Industrial applications for this compound typically include use as an advanced chemical intermediate in pharmaceutical synthesis, specialty chemical manufacturing, and research applications requiring highly functionalized pyrrolidinone scaffolds. The compound's unique substitution pattern makes it valuable for developing bioactive molecules and complex organic syntheses where selective reactivity is required. OYSI maintains availability of this specialized pyrrolidin-2-one derivative for qualified industrial customers requiring high-purity chemical intermediates for research and manufacturing applications.

Safety & Classification

Danger
Classification:

Repr. 1B; Acute Tox. 4; Skin Sens. 1; Aquatic Acute 1; Aquatic Chronic 1

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H302

Harmful if swallowed.

H317

May cause an allergic skin reaction.

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

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 Number3077
ADR Class9
Packing GroupIII
Tunnel Code-
Proper Shipping NameFlurochloridon (ISO)
Marine PollutantNo

Frequently Asked Questions

What is 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?

3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is an organofluorine compound with CAS number 61213-25-0 and molecular formula C12H10Cl2F3NO. This pyrrolidinone derivative contains multiple halogen substituents including chlorine and trifluoromethyl groups. With a molecular weight of 312.11 g/mol, it is classified as a hazardous substance requiring careful handling due to its reproductive toxicity, acute toxicity, skin sensitization potential, and environmental hazards.

What are the physicochemical properties of 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?

3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is a halogenated organic compound with molecular formula C12H10Cl2F3NO and molecular weight 312.11 g/mol. The presence of multiple electronegative halogen atoms (chlorine and fluorine) significantly influences its physicochemical behavior. The trifluoromethyl group typically imparts lipophilicity and chemical stability, while the pyrrolidinone ring structure affects solubility characteristics. Specific physical properties such as melting point, boiling point, and solubility data require analytical determination.

What is 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one used for?

3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is primarily used as an intermediate in pharmaceutical and fine chemical synthesis. The compound's unique structure containing pyrrolidinone core with halogen substituents makes it valuable for developing bioactive molecules. It may serve as a building block in medicinal chemistry research and drug development processes. Industrial applications typically involve its use in specialized organic synthesis reactions where the specific combination of functional groups provides desired reactivity patterns.

How to safely handle 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?

3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one requires strict safety protocols due to its classification as Repr. 1B, Acute Tox. 4, and Skin Sens. 1. Use appropriate respiratory protection, chemical-resistant gloves, and eye protection. Work in well-ventilated areas or under fume hoods to prevent inhalation exposure. Avoid skin and eye contact completely. Pregnant women should not handle this substance due to reproductive toxicity concerns. Implement proper hygiene measures and emergency procedures before use.

How to properly store 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?

3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one should be stored in a cool, dry, well-ventilated area away from heat sources and incompatible materials. Use tightly sealed original containers to prevent moisture absorption and contamination. Store separately from oxidizing agents, strong bases, and reducing agents. Implement appropriate containment measures to prevent environmental release due to its aquatic toxicity classification. Ensure storage areas are equipped with spill containment systems and emergency response equipment.

What to do in case of contact with 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?

Immediate action is required upon contact with 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one. For skin contact, remove contaminated clothing and rinse affected area with plenty of water for at least 15 minutes. If eye contact occurs, flush immediately with clean water and seek medical attention. In case of inhalation, move to fresh air immediately. If ingested, do not induce vomiting and seek immediate medical care. Always consult a physician and provide the safety data sheet for proper medical treatment.

How to properly dispose of 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?

3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one must be disposed of through authorized hazardous waste disposal facilities due to its environmental and health hazards. Never dispose of this substance down drains or in regular waste streams due to its Aquatic Acute 1 and Aquatic Chronic 1 classifications. Contact licensed waste management companies specializing in halogenated organic compounds. Follow local, national, and EU waste regulations including proper labeling, documentation, and chain of custody procedures for hazardous waste disposal.

How to transport 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?

3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is classified as ADR Class 9 (Miscellaneous dangerous goods), Packing Group III. Transportation requires appropriate UN-specification packaging and proper dangerous goods documentation. Vehicles must carry appropriate emergency equipment and drivers need ADR certification. Packages must be properly marked, labeled with GHS pictogramms (GHS07, GHS08, GHS09), and accompanied by transport documents specifying the hazard class and emergency response information.

Is 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one subject to specific regulations?

3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is subject to multiple regulatory frameworks including REACH registration requirements and CLP classification as a hazardous substance. While not currently listed as an SVHC, its Repr. 1B classification subjects it to strict authorization and restriction considerations. Companies must comply with occupational exposure limits, environmental discharge restrictions, and proper safety data sheet provision. Regular regulatory monitoring is essential as classification and restrictions may change based on ongoing risk assessments.

Where to buy 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one in Europe?

3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is available through OYSI, a specialized European distributor of technical chemicals and pharmaceutical intermediates. OYSI provides this compound with full regulatory compliance, proper documentation, and technical support. As a specialized fine chemical, availability may be limited and typically supplied to qualified industrial customers with appropriate handling capabilities. Contact OYSI directly for current availability, specifications, and ordering information for this regulated substance.

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Data Sources

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