Description

Methyl 3,4-difluorobenzoate (CAS No. 369-25-5) is a high-purity fluorinated benzoate ester with the molecular formula C₈H₆F₂O₂. This compound is a versatile building block in organic synthesis, particularly in pharmaceutical and agrochemical research. Its structure features a methyl ester group adjacent to a difluorinated aromatic ring, offering unique reactivity for nucleophilic substitution and cross-coupling reactions. Supplied as a clear, colorless to pale-yellow liquid with ≥98% purity (GC), it is ideal for precision applications. Packaged under inert gas in amber glass bottles to ensure stability, this product is characterized by ¹H/¹³C NMR, GC-MS, and elemental analysis. Compatible with anhydrous reactions, it is a key intermediate for synthesizing fluorinated liquid crystals, bioactive molecules, and PET radiotracers.

Properties

• CAS Number: 369-25-5
• Complexity: 172
• IUPAC Name: methyl 3,4-difluorobenzoate
• InChI: InChI=1S/C8H6F2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3
• InChI Key: DWRVHDWKWKFSAI-UHFFFAOYSA-N
• Exact Mass: 172.03358575
• Molecular Formula: C8H6F2O2
• Molecular Weight: 172.13
• SMILES: COC(=O)C1=CC(=C(C=C1)F)F
• Topological: 26.3
• Monoisotopic Mass: 172.03358575
• Synonyms: Methyl 3,4-difluorobenzoate, 369-25-5, Benzoic acid, 3,4-difluoro-, methyl ester, DTXSID70379538, DTXCID30330564, 609-313-2, methyl3,4-difluorobenzoate, MFCD00276597, methyl 3,4-difluorobenzenecarboxylate, methyl 3,4 difluorobenzoate, methyl-3,4-difluorobenzoate, SCHEMBL383936, Methyl 3,4-Difluoro-benzoate, DWRVHDWKWKFSAI-UHFFFAOYSA-N, Methyl 3,4-difluorobenzoate, 97%, SBB068281, AKOS005069660, CS-W017623, 3.4-difluoro-benzoic acid methyl ester, SY007296, DB-038005, NS00121185, ST50407083, 12X-0841

Application

Methyl 3,4-difluorobenzoate serves as a critical precursor in medicinal chemistry for introducing fluorinated aromatic motifs into drug candidates, enhancing metabolic stability and bioavailability. It is widely employed in Suzuki-Miyaura and Buchwald-Hartwig couplings to construct complex fluorinated scaffolds. Researchers utilize this compound in developing agrochemicals, leveraging fluorine’s electronegativity to optimize pesticide interactions with biological targets. Additionally, it finds use in material science for synthesizing fluorinated polymers with tailored dielectric properties.

Safety and Hazards

GHS Hazard Statements

• H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H318 (88.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
• H319 (11.4%): 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, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (88.6%)
• Skin Irrit. 2 (100%)
• Eye Dam. 1 (88.6%)
• Eye Irrit. 2 (11.4%)
• STOT SE 3 (100%)

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