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3-methyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid

CAS 854531-37-6Formula C11H8F3NO2MW 243.18PubChem 22097844

3-methyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid is a trifluoromethyl-substituted indole carboxylic acid derivative. This compound serves as a versatile heterocycle building block for Research Use Only (RUO), particularly in organic synthesis for creating novel indole derivatives, pharmaceutical intermediates, and agrochemicals. The trifluoromethyl group enhances lipophilicity and metabolic stability, while the carboxylic acid provides a reactive site for further functionalization.

Loading RDKit molecule structure...
InChIKey: LECJPQOXBUBLQP-UHFFFAOYSA-NC11H8F3NO2 | MW 243.18

Chemical Identity

Molecular Formula

C11H8F3NO2

Molecular Weight

243.18 g/mol

Exact Mass

243.050713

PubChem CID

22097844

SMILES String

Cc1c(C(=O)O)[nH]c2ccc(C(F)(F)F)cc12

Names & Synonyms

825-359-81H-Indole-2-carboxylic acid, 3-methyl-5-(trifluoromethyl)-3-methyl-5-trifluoromethyl-1h-indole-2-carboxylic acid3-METHYL-5-(TRIFLUOROMETHYL)-1H-INDOLE-2-CARBOXYLICACID
External Identifiers
RefChem:503964SCHEMBL4616764EJB53137EN300-336963

Catalog Overview

3-methyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid (CAS 854531-37-6) is an organic compound featuring an indole core substituted with a methyl group at position 3, a trifluoromethyl group at position 5, and a carboxylic acid group at position 2. With a molecular formula of C11H8F3NO2 and a molecular weight of 243. 18 g/mol, this compound is classified as a heterocycle building block. The presence of the trifluoromethyl group often enhances lipophilicity and can influence the electronic properties and metabolic stability of molecules, making it a valuable motif in drug discovery and agrochemical research.

Use Context

  • Research chemical sourcing
  • Custom synthesis and catalog availability review
  • COA, SDS, pricing, and fulfillment workflow
Read more catalog context

3-methyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid (CAS 854531-37-6) is an organic compound featuring an indole core substituted with a methyl group at position 3, a trifluoromethyl group at position 5, and a carboxylic acid group at position 2. With a molecular formula of C11H8F3NO2 and a molecular weight of 243.18 g/mol, this compound is classified as a heterocycle building block. The presence of the trifluoromethyl group often enhances lipophilicity and can influence the electronic properties and metabolic stability of molecules, making it a valuable motif in drug discovery and agrochemical research. The carboxylic acid functionality allows for various synthetic transformations, including esterification, amide formation, and decarboxylation, enabling its use in the synthesis of more complex chemical structures.

Physical Data

Estimated

Estimated / predicted physical property values for catalog reference.

Appearance

White solid

Physical State

Solid

Melting Point

150.9 °C

Boiling Point

383.4 °C

Density

1.54 g/cm³

Water Solubility

4.48 × 10⁻⁴ mol/L

Flash Point

180.2 °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 3-methyl-5-(trifluoromethyl)-1H-indole-2-carboxylic acid with appropriate personal protective equipment, including gloves, eye protection, and a lab coat. Work in a well-ventilated area or under a 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 before use.

Related Products / Graph Discovery

Related products, derivatives, keywords, and application cues for catalog discovery.

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