Description

3,5-Difluoro-4-formylbenzoic acid (CAS No. 736990-88-8) is a high-purity fluorinated aromatic compound with the molecular formula C₈H₄F₂O₃. This specialty chemical features both a formyl (–CHO) and a carboxylic acid (–COOH) functional group on a difluorinated benzene ring, making it a versatile building block for organic synthesis and pharmaceutical intermediates. Its unique structure enables precise modifications in drug discovery, materials science, and agrochemical research. Available in >98% purity (HPLC), this compound is rigorously tested for quality and consistency, ensuring optimal performance in demanding applications. Suitable for use in cross-coupling reactions, peptide conjugation, and as a precursor for heterocyclic compounds. Packaged under inert gas to ensure stability and supplied with comprehensive analytical data (NMR, MS, HPLC).

Properties

• CAS Number: 736990-88-8
• Complexity: 207
• IUPAC Name: 3,5-difluoro-4-formyl-benzoic acid
• InChI: InChI=1S/C8H4F2O3/c9-6-1-4(8(12)13)2-7(10)5(6)3-11/h1-3H,(H,12,13)
• InChI Key: FRAXEZGWRAVEIK-UHFFFAOYSA-N
• Exact Mass: 186.01285031
• Molecular Formula: C8H4F2O3
• Molecular Weight: 186.11
• SMILES: C1=C(C=C(C(=C1F)C=O)F)C(=O)O
• Topological: 54.4
• Monoisotopic Mass: 186.01285031
• Synonyms: 3,5-difluoro-4-formylbenzoic acid, 736990-88-8, DTXSID50662819, DTXCID50613568, 865-698-9, 4-CARBOXY-2,6-DIFLUOROBENZALDEHYDE, MFCD09835188, 3,5-difluoro-4-formyl-benzoic acid, SCHEMBL1813635, 3,5-difluoro-4-formylbenzoicacid, FRAXEZGWRAVEIK-UHFFFAOYSA-N, XH1133, AKOS006327503, DS-5166, FD105094, SY112244, DB-074727, CS-0042772, EN300-657371, Z1198233472

Application

3,5-Difluoro-4-formylbenzoic acid is widely used as a key intermediate in the synthesis of fluorinated pharmaceuticals, particularly in the development of kinase inhibitors and antiviral agents. Its reactive aldehyde group facilitates Schiff base formation for bioconjugation and linker chemistry in PROTACs (Proteolysis-Targeting Chimeras). The compound also serves as a precursor for liquid crystal materials and advanced polymers with enhanced thermal stability. Researchers leverage its fluorine atoms to modulate electronic properties in agrochemicals and PET radiotracers.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (100%)

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