Description

1,3-Benzodioxole-5-carboxylic acid, 2,2-difluoro-, methyl ester (CAS No. 773873-95-3) is a high-purity fluorinated organic compound with the molecular formula C₉H₆F₂O₄. This specialty chemical features a benzodioxole core functionalized with a difluoro moiety and a methyl ester group, offering unique reactivity and stability for advanced synthetic applications. With a molecular weight of 216.14 g/mol, this compound is supplied as a crystalline solid or solution, rigorously tested for quality (≥95% purity by HPLC). Ideal for pharmaceutical intermediates, agrochemical research, and material science, this reagent is packaged under inert gas to ensure longevity and performance. Store in a cool, dry place away from light and moisture.

Properties

• CAS Number: 773873-95-3
• Complexity: 269
• IUPAC Name: methyl 2,2-difluoro-1,3-benzodioxole-5-carboxylate
• InChI: InChI=1S/C9H6F2O4/c1-13-8(12)5-2-3-6-7(4-5)15-9(10,11)14-6/h2-4H,1H3
• InChI Key: MYEOSTSAKCEVAS-UHFFFAOYSA-N
• Exact Mass: 216.02341499
• Molecular Formula: C9H6F2O4
• Molecular Weight: 216.14
• SMILES: COC(=O)C1=CC2=C(C=C1)OC(O2)(F)F
• Topological: 44.8
• Monoisotopic Mass: 216.02341499
• Synonyms: 1,3-Benzodioxole-5-carboxylic acid, 2,2-difluoro-, methyl ester, 616-458-5, 773873-95-3, Methyl 2,2-difluorobenzo[d][1,3]dioxole-5-carboxylate, methyl 2,2-difluoro-1,3-benzodioxole-5-carboxylate, MFCD06203771, Methyl 2,2-difluoro-2H-1,3-benzodioxole-5-carboxylate, 2,2-DIFLUORO-BENZO[1,3]DIOXOLE-5-CARBOXYLIC ACID METHYL ESTER, Methyl2,2-difluorobenzo[d][1,3]dioxole-5-carboxylate, SCHEMBL1012928, DTXSID90731053, AKOS016001137, PB43449, DS-14294, SY041919, DB-351799, CS-0008474, NS00134180, Methyl 2,2-difluorobenzo[d][1,3]dioxol-5carboxylate, 2,2-difluoro-benzo [1,3] dioxole-5-carboxylic acid methyl ester, 2,2-difluoro-benzo [1,3]dioxole-5-carboxylic acid methyl ester, 2,2-difluoro-benzo[1,3] dioxole-5-carboxylic acid methyl ester, 2,2-difluoro-benzo[1,3]-dioxole-5-carboxylic acid methyl ester

Application

This compound serves as a versatile building block in medicinal chemistry for the synthesis of fluorinated drug candidates, leveraging its benzodioxole scaffold for enhanced metabolic stability. Researchers utilize it in the development of protease inhibitors and CNS-active molecules due to its ability to modulate lipophilicity and bioavailability. Additionally, it finds use in material science as a precursor for fluorinated polymers with tailored optical or electronic properties.

Safety and Hazards

GHS Hazard Statements

• H315 (15.4%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (15.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (15.4%): 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 (15.4%)
• Eye Irrit. 2 (15.4%)
• STOT SE 3 (15.4%)

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