Description

3-Fluoro-4-(trifluoromethoxy)benzoic acid (CAS No. 886498-89-1) is a high-purity fluorinated benzoic acid derivative with the molecular formula C₈H₄F₄O₃. This compound is characterized by its unique trifluoromethoxy and fluoro substituents on the aromatic ring, making it a valuable intermediate in pharmaceutical, agrochemical, and materials science research. Its precise molecular weight is 224.11 g/mol, and it exhibits excellent stability under standard laboratory conditions. Ideal for synthetic applications, this benzoic acid derivative is supplied as a white to off-white crystalline powder with ≥95% purity (HPLC). Suitable for use in nucleophilic substitution reactions, cross-coupling reactions, and as a building block for advanced fluorinated compounds. Store in a cool, dry place away from light and moisture to ensure long-term stability.

Properties

• CAS Number: 886498-89-1
• Complexity: 241
• IUPAC Name: 3-fluoro-4-(trifluoromethoxy)benzoic acid
• InChI: InChI=1S/C8H4F4O3/c9-5-3-4(7(13)14)1-2-6(5)15-8(10,11)12/h1-3H,(H,13,14)
• InChI Key: PIBFTHWKVKHHMA-UHFFFAOYSA-N
• Exact Mass: 224.00965663
• Molecular Formula: C8H4F4O3
• Molecular Weight: 224.11
• SMILES: C1=CC(=C(C=C1C(=O)O)F)OC(F)(F)F
• Topological: 46.5
• Monoisotopic Mass: 224.00965663
• Synonyms: 3-Fluoro-4-(trifluoromethoxy)benzoic acid, 886498-89-1, DTXSID30382604, DTXCID60333629, 630-100-5, MFCD06660202, 3-Fluoro-4-trifluoromethoxy-benzoic acid, 3-Fluoro-4-(trifluoromethoxy)benzoicacid, SCHEMBL12490198, SBB096608, AKOS005255289, AT12384, AC-26051, AS-18591, DA-16957, SY046438, CS-0084292, D74492

Application

3-Fluoro-4-(trifluoromethoxy)benzoic acid is widely used as a key intermediate in the synthesis of fluorinated pharmaceuticals and agrochemicals. Its electron-withdrawing substituents enhance reactivity in cross-coupling reactions, making it valuable for constructing complex aromatic systems. Researchers also utilize this compound in the development of liquid crystals and specialty polymers due to its unique electronic properties. Additionally, it serves as a precursor for bioactive molecules in medicinal chemistry studies.

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 (100%): 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. 2A (100%)
• STOT SE 3 (100%)

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