4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride

C13H9Cl2F4NO

CAS113674-95-6
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
GHS08 Gefahrensymbol: Gesundheitsgefahr – Gesundheitsgefahr
GHS05 Gefahrensymbol: Ätzend – Ätzwirkung
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
Danger

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Identification

CAS Number
113674-95-6
EC Number
402-190-4
UN Number
2811
Index Number
612-094-00-6
PubChem CID
18525688

Physical-chemical properties

Molecular Formula
C13H9Cl2F4NO
Molar Mass
342.11 g/mol
IUPAC Name
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride

Chemical Identifiers

InChI
InChI=1S/C13H8ClF4NO.ClH/c14-9-5-7(13(16,17)18)1-4-12(9)20-8-2-3-11(19)10(15)6-8;/h1-6H,19H2;1H
InChI Key
BBBUNESZGCZWJR-UHFFFAOYSA-N

Overview

4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline hydrochloride (CAS 113674-95-6) is a halogenated aromatic amine compound with distinctive fluorinated and chlorinated substituents. This specialized chemical intermediate represents a complex fluoroaniline derivative characterized by multiple halogen substitutions that confer unique reactivity and stability properties. The compound features a phenoxy bridge connecting two aromatic rings, with strategic placement of chloro, trifluoromethyl, and fluoro functional groups that significantly influence its chemical behavior and industrial utility. With a molecular formula of C13H9Cl2F4NO and molecular weight of 342.11 g/mol, this substance exhibits the structural complexity typical of advanced pharmaceutical and agrochemical intermediates. The compound's safety profile requires careful handling protocols, as it carries significant hazard classifications including acute toxicity, specific target organ toxicity, eye damage potential, and skin sensitization properties. The presence of multiple pictogrammes (GHS07, GHS08, GHS05, GHS09) and "Danger" signal word emphasizes the need for appropriate personal protective equipment and controlled handling procedures. Its ADR classification as Class 6.1 indicates toxic substance transport requirements, while aquatic toxicity classifications highlight environmental protection considerations. Industrial applications typically center on pharmaceutical synthesis and agrochemical development, where the compound serves as a key building block for more complex molecular structures. The trifluoromethyl group provides enhanced metabolic stability and lipophilicity, making it valuable in drug discovery programs. Related compounds such as 4-[(4-aminophenyl)methyl]aniline share similar aniline functionality but lack the sophisticated halogenation pattern that makes this molecule particularly useful for specialized synthetic applications. OYSI maintains reliable supply chains for this technical grade chemical intermediate, supporting European pharmaceutical and chemical manufacturing operations with consistent quality and regulatory compliance.

Safety & Classification

Danger
Classification:

Acute Tox. 4 *; STOT RE 1; STOT RE 2 *; Eye Dam. 1; 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.

H372

Causes damage to organs through prolonged or repeated exposure.

H373

May cause damage to organs through prolonged or repeated exposure.

H318

Causes serious eye damage.

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:

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 Number2811
ADR Class6.1
Packing GroupIII
Tunnel CodeE
Proper Shipping Name4-(2-Chlor-4-trifluormethyl)phenoxy-2-fluoranilin-hydrochlorid
Marine PollutantNo

Frequently Asked Questions

What is 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride?

4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride is a halogenated aromatic amine compound with CAS number 113674-95-6. This chemical substance has a molecular formula of C13H9Cl2F4NO and a molecular weight of 342.11 g/mol. It contains multiple halogen substituents including chlorine and fluorine atoms, making it a highly specialized organic intermediate. The compound is classified as hazardous with multiple safety classifications including acute toxicity and environmental hazards.

What are the physicochemical properties of 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride?

4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride is a solid compound at room temperature with a molecular weight of 342.11 g/mol. As a hydrochloride salt of an aniline derivative, it typically appears as a crystalline powder. The presence of multiple halogen atoms (chlorine and fluorine) significantly influences its solubility properties and chemical stability. The trifluoromethyl group contributes to its lipophilic character while the hydrochloride salt form may enhance water solubility.

What is 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride used for?

4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride is primarily used as an intermediate in pharmaceutical synthesis and fine chemical manufacturing. Its complex halogenated structure makes it valuable for developing agrochemicals, pharmaceutical active ingredients, and specialty chemicals. The compound serves as a building block in organic synthesis where specific halogen substitution patterns are required. It may also be utilized in research and development applications for creating new chemical entities with desired biological or chemical properties.

How to handle 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride safely?

4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride requires careful handling due to its Danger classification and multiple hazard classes. Essential personal protective equipment includes chemical-resistant gloves, safety goggles, and respiratory protection in well-ventilated areas. Avoid skin and eye contact as the substance causes serious eye damage and may cause skin sensitization. Work in fume hoods to prevent inhalation exposure, given its acute toxicity classification and potential for specific target organ toxicity.

How to store 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride correctly?

4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride must be stored in a cool, dry, well-ventilated area away from incompatible materials. Keep containers tightly closed and protected from moisture due to its hydrochloride salt nature. Store separately from strong bases, oxidizing agents, and reducing agents. Given its environmental hazard classification, ensure proper containment to prevent environmental release. Maintain appropriate temperature control and use suitable chemical-resistant containers with proper labeling according to GHS requirements.

What to do in case of contact with 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride?

Immediate action is required in case of contact with 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride due to its serious hazard profile. For eye contact, rinse immediately with plenty of water for at least 15 minutes and seek immediate medical attention due to serious eye damage potential. For skin contact, wash thoroughly with soap and water, remove contaminated clothing, and seek medical advice if irritation develops. If inhaled, move to fresh air immediately and seek medical attention if breathing difficulties occur.

How to dispose of 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride appropriately?

4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride must be disposed of as hazardous waste through licensed waste management facilities. Due to its environmental hazard classification (Aquatic Acute 1, Aquatic Chronic 1), prevent release to water bodies or soil. Disposal must comply with local, national, and EU waste regulations including the Waste Framework Directive. Incineration at appropriate high-temperature facilities capable of handling halogenated compounds is typically required. Never dispose of through regular waste streams or sewage systems.

How to transport 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride?

4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride is classified under ADR Class 6.1 (Toxic substances), Packing Group III for transportation. Transport requires appropriate dangerous goods packaging, labeling, and documentation according to ADR regulations. Vehicles must carry proper emergency equipment and drivers need dangerous goods training certification. Shipping documents must include the correct UN number, proper shipping name, hazard class, and packing group. Ensure packages are properly secured and marked with required hazard labels and orientation arrows.

Is 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride subject to specific regulations?

4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride is subject to comprehensive EU chemical regulations including REACH and CLP classifications. It is not currently identified as a Substance of Very High Concern (SVHC) but requires safety data sheet provision and proper hazard communication due to its multiple hazard classifications. Users must comply with occupational exposure limits, environmental protection requirements, and proper waste management regulations. Import/export may require additional permits, and workplace exposure monitoring may be mandated depending on usage volumes.

Where to buy 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride in Europe?

4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride is available through OYSI, a specialized European distributor of technical chemicals and pharmaceutical intermediates. OYSI provides this compound to qualified industrial customers with proper handling capabilities and regulatory compliance. As a controlled chemical substance, purchase requires verification of legitimate use, appropriate safety measures, and regulatory compliance. Contact OYSI directly for availability, specifications, and regulatory documentation including safety data sheets and certificates of analysis for your specific application requirements.

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Data Sources

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