Description

3,4-Difluorophenylacetic acid (CAS No. 658-93-5) is a high-purity fluorinated aromatic compound with the molecular formula C₈H₆F₂O₂. This white to off-white crystalline powder is a versatile building block in pharmaceutical, agrochemical, and material science research. With an IUPAC name of 2-(3,4-difluorophenyl)acetic acid, it features a phenylacetic acid backbone with fluorine substitutions at the 3- and 4-positions, offering unique electronic and steric properties for structure-activity studies. Our product is rigorously tested to ensure ≥98% purity (HPLC) and is supplied in amber glass bottles under inert atmosphere to guarantee stability. Ideal for coupling reactions, ligand synthesis, and as a precursor for active pharmaceutical ingredients (APIs).

Key Specifications:

• Molecular Weight: 172.13 g/mol
• Melting Point: 98-102°C
• Storage: 2-8°C under nitrogen
• HS Code: 29163990

Properties

• CAS Number: 658-93-5
• Complexity: 172
• IUPAC Name: 2-(3,4-difluorophenyl)acetic acid
• InChI: InChI=1S/C8H6F2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12)
• InChI Key: YCAKYFIYUHHCKW-UHFFFAOYSA-N
• Exact Mass: 172.03358575
• Molecular Formula: C8H6F2O2
• Molecular Weight: 172.13
• SMILES: C1=CC(=C(C=C1CC(=O)O)F)F
• Topological: 37.3
• Monoisotopic Mass: 172.03358575
• Synonyms: 3,4-Difluorophenylacetic acid, 658-93-5, (3,4-difluorophenyl)acetic acid, EINECS 211-527-2, DTXSID50215985, 3,4-DFAA, DTXCID80138476, 211-527-2, 2-(3,4-difluorophenyl)acetic acid, Benzeneacetic acid, 3,4-difluoro-, MFCD00010002, 3,4-DIFLUOROBENZENEACETIC ACID, SCHEMBL154429, 7J37J4W2L6, (3,4-difluoro-phenyl)-acetic acid, BBL020343, SBB063735, STK891550, 3,4-Difluorophenylacetic acid, 98%, AKOS001476246, AC-9788, CS-W008407, FD66628, PS-8678, ST096081, SY024310, DB-021892, D3771, NS00042712, EN300-100640, Z362118708

Application

3,4-Difluorophenylacetic acid serves as a critical intermediate in the synthesis of fluorinated drug candidates, particularly in CNS-active compounds and kinase inhibitors. The difluorophenyl moiety enhances metabolic stability and membrane permeability in lead optimization. Researchers utilize this compound for developing novel anti-inflammatory agents and as a building block for liquid crystal materials. Its carboxylic acid functionality allows for straightforward derivatization via amidation or esterification reactions.

Safety and Hazards

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

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

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (97.9%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.