1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene

C7H2ClF5

CAS77227-99-7
GHS02 Gefahrensymbol: Entzündbar – Flamme
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
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Identification

CAS Number
77227-99-7
EC Number
401-930-3
UN Number
1993
Index Number
602-070-00-3
PubChem CID
2736496

Physical-chemical properties

Molecular Formula
C7H2ClF5
Molar Mass
216.53 g/mol
IUPAC Name
1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene

Chemical Identifiers

InChI
InChI=1S/C7H2ClF5/c8-4-1-3(7(11,12)13)2-5(9)6(4)10/h1-2H
InChI Key
RZMVFJHGONCXQR-UHFFFAOYSA-N

Overview

1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene (CAS 77227-99-7) is a halogenated aromatic compound with multiple fluorine substituents and flammable liquid properties. This highly fluorinated benzene derivative represents a specialized chemical intermediate characterized by its unique substitution pattern combining chlorine, fluorine, and trifluoromethyl functional groups. The molecular structure C7H2ClF5 demonstrates the extensive halogenation that imparts distinctive chemical and physical properties, differentiating it from simpler halogenated aromatics like chlorobenzene or bromobenzene. With a molecular weight of 216.53 g/mol, this compound exhibits the typical characteristics of perfluorinated organic molecules, including enhanced chemical stability and unique reactivity patterns. The safety profile requires careful handling protocols, as classified under GHS hazard categories including Flammable Liquid Category 3 and Acute Toxicity Category 4. The compound displays environmental concerns with Aquatic Acute toxicity classification, necessitating appropriate containment and disposal procedures. Transportation falls under ADR Class 3 regulations for flammable liquids, requiring specialized shipping protocols and documentation. Industrial applications primarily focus on pharmaceutical intermediate synthesis, where the trifluoromethyl group serves as a crucial building block for drug development. The compound also finds use in specialty agrochemical production and advanced materials synthesis, where fluorinated aromatics provide enhanced performance characteristics. Additionally, it serves as a precursor in the manufacture of specialty polymers and surface treatment chemicals. The strategic combination of electron-withdrawing substituents makes this compound valuable for synthetic organic chemistry applications requiring precise electronic modulation of aromatic systems. OYSI maintains reliable supply chains for this specialized fluorinated intermediate, supporting European customers in pharmaceutical, agrochemical, and specialty chemical industries.

Safety & Classification

Warning
Classification:

Flam. Liq. 3; Acute Tox. 4 *; Acute Tox. 4 *; Aquatic Acute 1

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H226

Flammable liquid and vapour.

H332

Harmful if inhaled.

H302

Harmful if swallowed.

H400

Very toxic to aquatic life.

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

Inhalation

Harmful

Measures if vapours or dust are inhaled

First Aid Actions

  • +P304IF INHALED:
  • +P340Remove person to fresh air and keep comfortable for breathing.
  • +P311Call a POISON CENTER/doctor.

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 Number1993
ADR Class3
Packing GroupIII
Tunnel CodeD/E
Proper Shipping Name1-Chlor-2,3-difluor-5-(trifluormethyl)benzen
Marine PollutantNo

Frequently Asked Questions

What is 1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene?

1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene is a halogenated aromatic compound with the molecular formula C7H2ClF5 and CAS number 77227-99-7. This chemical features a benzene ring substituted with one chlorine atom, two fluorine atoms, and one trifluoromethyl group. With a molecular weight of 216.53 g/mol, it belongs to the class of polyfluorinated aromatic compounds used primarily as chemical intermediates in pharmaceutical and agrochemical synthesis.

What are the physicochemical properties of 1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene?

1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene is typically a liquid at room temperature due to its aromatic structure and halogen substitutions. The presence of multiple fluorine atoms significantly affects its polarity and boiling point. As a halogenated aromatic compound, it likely has limited water solubility but good solubility in organic solvents. The trifluoromethyl group contributes to its chemical stability and lipophilicity, making it valuable for synthetic applications.

What is 1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene used for?

1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene serves primarily as a chemical intermediate in organic synthesis, particularly in pharmaceutical and agrochemical manufacturing. Its multiple halogen substitutions make it valuable for cross-coupling reactions and nucleophilic aromatic substitution processes. The compound is used to introduce fluorinated aromatic moieties into target molecules, enhancing their metabolic stability and bioavailability. It may also find applications in materials science for developing specialized polymers or electronic materials.

How to handle 1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene safely?

1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene requires careful handling due to its flammable and toxic properties (Flam. Liq. 3, Acute Tox. 4). Use appropriate personal protective equipment including chemical-resistant gloves, safety goggles, and protective clothing. Work in well-ventilated areas or under fume hoods to avoid inhalation. Keep away from heat sources, sparks, and open flames. Ensure emergency eyewash and shower facilities are accessible, and have spill cleanup materials readily available.

How to store 1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene correctly?

1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene should be stored in a cool, dry, well-ventilated area away from heat sources and ignition sources due to its flammable nature (Class 3). Use appropriate secondary containment and ensure containers are tightly sealed to prevent vapor release. Store separately from oxidizing agents, strong bases, and incompatible materials. Maintain storage temperature below 25°C when possible and protect from direct sunlight. Regularly inspect containers for leaks or deterioration.

What to do in case of contact with 1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene?

Immediate action is required upon contact with 1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene due to its acute toxicity. For skin contact, remove contaminated clothing and wash affected area thoroughly with soap and water. In case of eye contact, rinse immediately with plenty of clean water for at least 15 minutes. If inhaled, move to fresh air immediately. For ingestion, do not induce vomiting and seek immediate medical attention. Always consult a physician after exposure incidents.

How to dispose of 1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene properly?

1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene must be disposed of through licensed hazardous waste disposal facilities due to its environmental hazard classification (Aquatic Acute 1). Do not discharge into drains, sewers, or water bodies. Collect waste in appropriate containers labeled for halogenated organic solvents. Contact certified waste disposal companies familiar with fluorinated compounds. Follow local and national regulations for hazardous waste management, including proper documentation and tracking requirements for disposal.

How to transport 1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene?

1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene is classified as ADR Class 3 (flammable liquid), Packing Group III for transportation purposes. Use UN-approved packaging suitable for flammable liquids with appropriate hazard labels and markings. Transport documents must include proper shipping names and emergency response information. Vehicles must comply with ADR requirements for Class 3 substances, including proper ventilation and fire prevention measures. Avoid transport during extreme temperatures and ensure drivers are trained in hazardous materials handling.

Is 1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene subject to specific regulations?

1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene is subject to standard chemical regulations including REACH registration requirements in Europe and CLP classification (GHS02, GHS07, GHS09 pictograms). It is not currently listed as a Substance of Very High Concern (SVHC). Manufacturers and importers must comply with safety data sheet requirements and downstream user obligations. The substance may be subject to workplace exposure limits and environmental discharge restrictions depending on national legislation in individual EU member states.

Where to buy 1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene in Europe?

1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene is available through OYSI, a specialized European distributor of chemical products. OYSI provides reliable supply chains for industrial and research applications across Europe, ensuring compliance with REACH and transportation regulations. As a professional chemical distributor, OYSI offers technical support, proper documentation, and quality assurance for this specialty fluorinated compound. Contact OYSI directly for availability, specifications, and delivery options to your location within Europe.

Data Sources

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