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2-Fluoro-3-methoxy-4-(trifluoromethyl)benzoic acid

CAS 2387102-13-6Formula C9H6F4O3MW 238.14PubChem 151408328

A fluorinated and methoxylated benzoic acid derivative, 2-Fluoro-3-methoxy-4-(trifluoromethyl)benzoic acid (CAS 2387102-13-6) is a functionalized intermediate for research applications. Its unique substitution pattern makes it valuable in synthetic chemistry, particularly for the introduction of trifluoromethyl and fluoro groups into target molecules.

Loading RDKit molecule structure...
InChIKey: OXYXTEXYEBKUKD-UHFFFAOYSA-NC9H6F4O3 | MW 238.14

Chemical Identity

Molecular Formula

C9H6F4O3

Molecular Weight

238.14 g/mol

Exact Mass

238.025307

PubChem CID

151408328

SMILES String

COc1c(C(F)(F)F)ccc(C(=O)O)c1F

Names & Synonyms

OXYXTEXYEBKUKD-UHFFFAOYSA-NE96359
External Identifiers
starbld0043207SCHEMBL22208473MFCD32902871CS-0190455

Catalog Overview

2-Fluoro-3-methoxy-4-(trifluoromethyl)benzoic acid, identified by CAS Number 2387102-13-6 and PubChem CID 151408328, is an organic compound with the molecular formula C9H6F4O3 and a molecular weight of 238. 14 g/mol. This compound features a benzoic acid core substituted with a fluorine atom at position 2, a methoxy group at position 3, and a trifluoromethyl group at position 4. This specific arrangement of electron-withdrawing and electron-donating groups contributes to its distinct chemical properties and reactivity.

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Read more catalog context

2-Fluoro-3-methoxy-4-(trifluoromethyl)benzoic acid, identified by CAS Number 2387102-13-6 and PubChem CID 151408328, is an organic compound with the molecular formula C9H6F4O3 and a molecular weight of 238.14 g/mol. This compound features a benzoic acid core substituted with a fluorine atom at position 2, a methoxy group at position 3, and a trifluoromethyl group at position 4. This specific arrangement of electron-withdrawing and electron-donating groups contributes to its distinct chemical properties and reactivity. As a functionalized intermediate, it is primarily utilized in synthetic organic chemistry for the construction of more complex molecules, often serving as a building block in the synthesis of novel compounds with potential biological or material science applications. Its trifluoromethyl and fluoro substituents are particularly relevant for modifying physicochemical properties like lipophilicity and metabolic stability in drug discovery research.

Physical Data

Estimated

Estimated / predicted physical property values for catalog reference.

Appearance

White crystalline solid

Physical State

Solid

Melting Point

195.0 °C

Boiling Point

320.0 °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 (PPE) including gloves, eye protection, and a lab coat. Use 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. Refer to the Safety Data Sheet (SDS) for comprehensive safety information and emergency procedures. Store in a cool, dry place, away from incompatible materials.

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