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4-Chloro-5-methoxy-2-(trifluoromethyl)benzoic acid

CAS 2383858-06-6Formula C9H6ClF3O3MW 254.59PubChem 164895410

4-Chloro-5-methoxy-2-(trifluoromethyl)benzoic acid is a benzoic acid derivative featuring chloro, methoxy, and trifluoromethyl substituents. It is primarily intended for research and development applications as a chemical intermediate.

Loading RDKit molecule structure...
InChIKey: KXJTZHBSWOXRDJ-UHFFFAOYSA-NC9H6ClF3O3 | MW 254.59

Chemical Identity

Molecular Formula

C9H6ClF3O3

Molecular Weight

254.59 g/mol

Exact Mass

253.995756

PubChem CID

164895410

SMILES String

COc1cc(C(=O)O)c(C(F)(F)F)cc1Cl

Names & Synonyms

H80895
External Identifiers
MFCD34764339

Catalog Overview

4-Chloro-5-methoxy-2-(trifluoromethyl)benzoic acid is an organic compound with the molecular formula C9H6ClF3O3 and a molecular weight of 254. 59 g/mol. It features a benzoic acid core substituted with a chlorine atom at position 4, a methoxy group at position 5, and a trifluoromethyl group at position 2. This chemical structure places it within the 'druglike_bioactive_like' structural bucket, suggesting its potential utility in medicinal chemistry research, particularly as a building block or intermediate for synthesizing more complex molecules.

Use Context

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Read more catalog context

4-Chloro-5-methoxy-2-(trifluoromethyl)benzoic acid is an organic compound with the molecular formula C9H6ClF3O3 and a molecular weight of 254.59 g/mol. It features a benzoic acid core substituted with a chlorine atom at position 4, a methoxy group at position 5, and a trifluoromethyl group at position 2. This chemical structure places it within the 'druglike_bioactive_like' structural bucket, suggesting its potential utility in medicinal chemistry research, particularly as a building block or intermediate for synthesizing more complex molecules. Its precise arrangement of halogen and oxygen-containing functional groups may contribute to specific chemical reactivities or biological interactions, making it a valuable tool for structure-activity relationship studies and the exploration of novel chemical entities in academic and industrial research settings.

Physical Data

Estimated

Estimated / predicted physical property values for catalog reference.

Appearance

white crystalline powder

Physical State

solid

Melting Point

165.0 °C

Boiling Point

400.0 °C

Density

1.5 g/cm³

Water Solubility

sparingly soluble

Flash Point

280.0 °C

Applications / Classifications

Research intermediateCustom synthesis building block

Biological Target Reference

No verified biological target assignment. This compound is listed primarily as a research or synthetic intermediate.

Preliminary Safety-Style Reference

Preliminary

Preliminary safety-style information for reference only. Not a supplier SDS.

Handling and Storage
  • Handle with appropriate personal protective equipment, including gloves, eye protection, and a lab coat. Use in a well-ventilated area or fume hood to avoid inhalation. Avoid contact with skin and eyes. In case of contact, rinse immediately with plenty of water. Store in a cool, dry place, away from incompatible materials. Consult the Safety Data Sheet (SDS) for detailed hazard information and safe handling procedures.

Related Products / Graph Discovery

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