Pentafluorobenzoic acid | CAS 602-94-8

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Being a perfluorinated compound, pentafluorobenzoic acid is considered to be electron deficient. It finds application in the exploration of the reaction mechanism involved in indolyl 1,3-heteroatom transposition reactions. Pentafluorobenzoic acid can coordinate to metal centres, forming organometallic complexes. It acts as a bidentate ligand for the preparation of 2D coordination polymers with copper and fullerene. Density functional theory (DFT) calculation reveals that a pentafluorobenzoic acid-copper(I)-fullerene complex possesses a narrow bandgap of 0.95 eV. Additionally, by taking the advantage of the electron deficiency, pentafluorobenzoic acid is utilized for the study of the π-stacking interaction"> <meta name="twitter:image" content="https://www.ossila.com/cdn/shop/files/pentafluorobenzoic-acid-chemical-structure-title.png?v=1718724698&width=500"> <meta name="twitter:image:width" content="240"> <meta name="twitter:image:height" content="240"> <meta name="twitter:label1" content="Price"> <meta name="twitter:data1" content="From $39.00 USD"> <meta name="twitter:label2" content="Brand"> <meta name="twitter:data2" content="carl"> <script>window.performance && window.performance.mark && window.performance.mark('shopify.content_for_header.start');</script><meta id="shopify-digital-wallet" name="shopify-digital-wallet" content="/8230287/digital_wallets/dialog"> <link rel="alternate" type="application/json+oembed" href="https://www.ossila.com/products/pentafluorobenzoic-acid.oembed"> <script async="async" 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variantData[44238076739800] = { stockStatus: '', noStockStatus: '', additionalInfo: '', }; variantData[44238076772568] = { stockStatus: '', noStockStatus: '', additionalInfo: '', }; variantData[44238076805336] = { stockStatus: '', noStockStatus: '', additionalInfo: '', }; </script> <div id="product-title-bar"> <div> <h1 class="margin-bottom-0">Pentafluorobenzoic acid</h1><p class="no-margin text-muted">CAS Number 602-94-8</p><p class="margin-bottom-0 text-left"><a href="/collections/building-blocks">Chemistry Building Blocks</a>, <a href="/collections/fluorinated-building-blocks">Fluorinated Building Blocks</a>, <a href="/collections/materials">Materials</a>, <a href="/collections/monomers">Monomers</a>, <a href="/collections/non-heterocyclic-building-blocks">Non-Heterocyclic Building Blocks</a></p></div> <div id="product-downloads"><a href="https://downloads.ossila.com/msds/pentafluorobenzoic-acid.pdf" target="_blank" rel="noopener noreferrer"> MSDS <img width="10" height="12.891" src="//www.ossila.com/cdn/shop/t/304/assets/product-downloads-msds.svg?v=110835251789389989421732532704" alt="Pentafluorobenzoic acid MSDS"/> </a></div> </div> <hr> <div class="row"><div class="col-xs-12 col-sm-4"> <div class="text-center product-height"><a target='_blank' href="//www.ossila.com/cdn/shop/files/pentafluorobenzoic-acid-chemical-structure-title.png?v=1718724698"> <img id="product-image" fetchpriority="high" src="//www.ossila.com/cdn/shop/files/pentafluorobenzoic-acid-chemical-structure-title.png?v=1718724698&width=240" alt="Pentafluorobenzoic acid CAS 602-94-8" width="240" height="240" /> </a></div></div><div class="col-xs-12 col-sm-8"> <form id="add-item-form" action="/pages/contact-us" data-contact="/pages/contact-us" data-cart="/cart/add" method="get"><div class="product-options-1"> <select id="product-select" name="id" class="form-control product-select hidden"><option value="44238076739800" data-variant="{"id":44238076739800,"title":"25 g","option1":"25 g","option2":null,"option3":null,"sku":"B3451-25g","requires_shipping":true,"taxable":true,"featured_image":null,"available":true,"name":"Pentafluorobenzoic acid - 25 g","public_title":"25 g","options":["25 g"],"price":3900,"weight":0,"compare_at_price":null,"inventory_quantity":16,"inventory_management":"shopify","inventory_policy":"deny","barcode":"","requires_selling_plan":false,"selling_plan_allocations":[]}"selected="selected"> 25 g </option><option value="44238076772568" data-variant="{"id":44238076772568,"title":"50 g","option1":"50 g","option2":null,"option3":null,"sku":"B3451-50g","requires_shipping":true,"taxable":true,"featured_image":null,"available":true,"name":"Pentafluorobenzoic acid - 50 g","public_title":"50 g","options":["50 g"],"price":6300,"weight":0,"compare_at_price":null,"inventory_quantity":8,"inventory_management":"shopify","inventory_policy":"deny","barcode":"","requires_selling_plan":false,"selling_plan_allocations":[]}"> 50 g </option><option value="44238076805336" data-variant="{"id":44238076805336,"title":"100 g","option1":"100 g","option2":null,"option3":null,"sku":"B3451-100g","requires_shipping":true,"taxable":true,"featured_image":null,"available":true,"name":"Pentafluorobenzoic acid - 100 g","public_title":"100 g","options":["100 g"],"price":10100,"weight":0,"compare_at_price":null,"inventory_quantity":4,"inventory_management":"shopify","inventory_policy":"deny","barcode":"","requires_selling_plan":false,"selling_plan_allocations":[]}"> 100 g </option></select> </div><div id="sku-label" class="text-muted"> Product Code <span id="sku">B3451-25g </span> </div><div id="stock-status-label"></div> <div id="additional-info"></div><div id="price-container" data-nosnippet="true"> <span id="price-label" class="text-muted">Price</span> <span id="currency-compare-span"></span> <span id="currency-price-span"> $39</span> <span class="localise text-muted"><span data-region="GB"> ex. VAT</span></span> <a href="#" id="click-to-shop-in" class="text-muted display-none click-shop-in">(click to shop in <span id='suggested-currency-product'></span>)</a> </div><div class="row button-row no-margin-top"><div class="col-xs-6 col-sm-3 col-sm-offset-1 button-col quantity-container"> <label class="text-muted text-bottom" aria-label="quantity">Qty.</label> <input id="quantity" type="number" name="quantity" min="1" value="1" class="item-quantity" /> </div><div class="col-xs-6 col-sm-2 button-col"> <a data-toggle="modal" data-target="#choose-country-modal" class="access-bar-location"> <div class="currency-picker product-options-currency-btn">$ USD </div> </a> </div><div class="col-xs-12 col-sm-6 button-col text-right" id="product-action-button"> <input type="submit" id="add-to-cart-button" class="fill btn btn-ossila-green product-options-panel-button margin-bottom-small" name="Add to cart / quote" value="" /> <p class="text-muted text-small"><a class="text-muted text-regular" href="https://www.ossila.com/pages/how-to-order">How to Order</a> | <a class="text-muted text-regular" href="https://www.ossila.com/pages/worldwide-shipping">Shipping</a></p> </div> </div> </form> </div> </div> <hr class="less-height"> <div class="description"> <h2 id="product-oneliner">A perfluorinated benzoic acid building block</h2> <p class="text-center">Forms organometallic complexes for catalysts and APIs</p> <hr> <p class="text-center"><a href="#Specifications">Specifications</a> | <a href="#MSDS">MSDS</a> | <a href="#Literature">Literature and Reviews</a></p> <hr> <p>Pentafluorobenzoic acid (CAS number 602-94-8), also known as perfluorobenzoic acid, is a benzoic acid compound that is fully substituted with five fluorine groups on the benzene ring. Being a perfluorinated compound, pentafluorobenzoic acid is considered to be electron deficient. It finds application in the exploration of the reaction mechanism involved in indolyl 1,3-heteroatom transposition reactions.</p> <p>Pentafluorobenzoic acid can coordinate to metal centres, forming organometallic complexes. It acts as a bidentate ligand for the preparation of 2D coordination polymers with copper and fullerene. Density functional theory (DFT) calculation reveals that a pentafluorobenzoic acid-copper(I)-fullerene complex possesses a narrow bandgap of 0.95 eV. Additionally, by taking the advantage of the electron deficiency, pentafluorobenzoic acid is utilized for the study of the <em>π</em>-stacking interaction in titanium salalen catalysts.</p> <div class="row display-flex"> <div class="col-xs-12 col-md-3 text-center margin-top"> <img alt="Multiple functional groups" height="50" loading="lazy" src="https://www.ossila.com/cdn/shop/files/All_Icons_CRYSTALS.svg?v=1698833718" width="50"> <p class="blue-heading no-margin text-center">Multiple functional groups</p> <p class="text-center">For facile synthesis</p> </div> <div class="col-xs-12 col-md-3 text-center margin-top"> <img alt="Fluorinated benzoic acid building block" height="50" loading="lazy" src="https://www.ossila.com/cdn/shop/files/Icon_Versitile.svg?v=1697195129" width="50"> <p class="blue-heading no-margin text-center">Fluorinated benzoic acid building block</p> <p class="text-center">for drug discovery, organometallic complexes, and organic synthesis</p> </div> <div class="col-xs-12 col-md-3 text-center margin-top"> <img alt="competitively priced 602-94-8" height="50" loading="lazy" src="https://www.ossila.com/cdn/shop/files/Icon_Low_Cost.svg?v=1697194884" width="50"> <p class="blue-heading no-margin text-center">Low Cost</p> <p class="text-center">Competitively priced, high quality product</p> </div> <div class="col-xs-12 col-md-3 text-center margin-top"> <img alt="High purity 602-94-8" height="50" loading="lazy" src="https://www.ossila.com/cdn/shop/files/2D-Materials-Icons_-Purity.svg?v=1698159365" width="50"> <p class="blue-heading no-margin text-center">High purity</p> <p class="text-center">>98% High purity</p> </div> </div> <h2 id="Specifications">General Information</h2> <hr> <table width="100%"> <tbody> <tr> <td width="38.2%"><strong>CAS Number</strong></td> <td>602-94-8</td> </tr> <tr> <td width="38.2%"><strong>Chemical Formula</strong></td> <td>C<sub>7</sub>HF<sub>5</sub>O<sub>2</sub> </td> </tr> <tr> <td width="38.2%"><strong>Full Name</strong></td> <td>Pentafluorobenzoic acid</td> </tr> <tr> <td width="38.2%"><strong>Molecular Weight</strong></td> <td>212.08 g/mol</td> </tr> <tr> <td width="38.2%"><strong>Synonyms</strong></td> <td>Perfluorobenzoic acid</td> </tr> <tr> <td width="38.2%"><strong>Classification / Family</strong></td> <td>Fluorinated building blocks, Benzoic acid building blocks, Catalysts, Organometallic complexes, Organic synthesis, APIs</td> </tr> </tbody> </table> <h2>Chemical Structure</h2> <hr> <figure><a href="https://www.ossila.com/cdn/shop/files/pentafluorobenzoic-acid-chemical-structure-title.png?v=1718724698" target="_blank" title="Pentafluorobenzoic acid chemical structure, CAS 602-94-8"><img alt="Pentafluorobenzoic acid chemical structure, CAS 602-94-8" height="180" loading="lazy" src="https://www.ossila.com/cdn/shop/files/pentafluorobenzoic-acid-chemical-structure-title.png?v=1718724698" width="240"></a> <figcaption>Pentafluorobenzoic acid chemical structure, CAS 602-94-8</figcaption> </figure> <h2>Product Details</h2> <hr> <table width="100%"> <tbody> <tr> <td width="38.2%"><strong>Purity</strong></td> <td>98%</td> </tr> <tr> <td width="38.2%"><strong>Melting Point</strong></td> <td> <em>T<sub>m</sub></em> = 100 °C – 102 °C</td> </tr> <tr> <td width="38.2%"><strong>Appearance</strong></td> <td>White powder</td> </tr> </tbody> </table> <h2 id="MSDS">MSDS Documentation</h2> <hr> <p><a href="https://downloads.ossila.com/msds/pentafluorobenzoic-acid.pdf" target="_blank" title="Pentafluorobenzoic acid MSDS Sheet"><img alt="Pentafluorobenzoic acid" class="msds-icon" height="60" loading="lazy" msds="" src="https://www.ossila.com/cdn/shop/files/msds-sheets.jpg?width=60&height=60" width="60">Pentafluorobenzoic acid MSDS Sheet</a></p> <h2 id="Literature">Literature and Reviews</h2> <hr> <ol> <li> <em>Titanium salalen catalyzed enantioselective benzylic hydroxylation</em>, C. Wartmann et al., Angew. Chem. Int. Ed., 62, e202306584 (2023); DOI: 10.1002/anie.202306584.</li> <li> <em>Mechanistic duality of indolyl 1,3-heteroatom transposition</em>, Y. Lee et al., Chem. Sci., 14, 7688 (2023); DOI: 10.1039/d3sc00716b.</li> <li> <em>Protonation behavior of a tetrahydrido molybdenum(IV) complex with organic and inorganic acids</em>, N. Queyriaux et al., Eur. J. Inorg. Chem., 26, e202300426 (2023); DOI: 10.1002/ejic.20230042.</li> </ol> <div class="expandable" id="Literature-and-Reviews"> <ol start="4"> <li> <em>2D coordination sheets based on tetranuclear cuprofullerene pentafluorobenzoate and their electronic properties</em>, Y. -L. Liu et al., Inorg. Chem. Front., 10, 1731 (2023); DOI: 10.1039/d2qi02641d.</li> <li> <em>Synthesis, structural characterization, and DNA binding/cleavage studies of diorganotin(IV) carboxylates and their complexes with 1,10-phenanthroline: X-ray structures of [Me<sub>8</sub>Sn<sub>4</sub>(p-FC<sub>6</sub>H<sub>4</sub>CO<sub>2</sub>)<sub>4</sub>O<sub>2</sub>], [Bu<sub>2</sub>Sn(p-NO<sub>2</sub>C<sub>6</sub>H<sub>4</sub>CO<sub>2</sub>)<sub>2</sub>.phen]</em>, and DFT studies, P. Kumar et al., J. Mol. Struct., 1300, 137250 (2024); DOI: 10.1016/j.molstruc.2023.137250.</li> </ol> </div> <p><button class="anchor expand-link" data-expand-target="Literature-and-Reviews" data-toggle-text="Hide Literature and Reviews" type="button">View Literature and Reviews</button></p> </div> </main> </div>  <aside id="sidebar-left" class="col-sm-3 col-md-2 col-sm-pull-9 col-md-pull-8 no-padding sidebar"> <div class="col-xs-12 no-padding"> <section> <div id="sidebar-trust-ossila"> <a href="/pages/about"> <div class="alert-sidebar alert-sidebar-title"> The Ossila Guarantee </div> <div class="alert-sidebar alert-sidebar-content text-left"> <div id="alert-sidebar-clipboard-box-guarantee" class="alert-sidebar-product-or-guide-box alert-sidebar-clipboard-box"> <ul><li>Worldwide Shipping</li><li>Fast Secure Dispatch</li><li>Quality Assured</li><li>Clear Upfront Pricing</li><li>Large Order Discounts</li><li>Expert Support</li></ul> <p class="text-small hyperlink-style">Read more...</p> </div> <div class="alert-sidebar-clipboard-image"><img width="35" height="35" src="//www.ossila.com/cdn/shop/t/304/assets/sidebar-blue-tick.svg?v=17164661526435590041732532704" alt="The Ossila Guarantee" loading="lazy" /></div> </div> </a> </div> </section> </div> <div class="col-xs-12 no-padding"> <section> <div id="sidebar-testimonials"> <a href="/pages/awards-and-testimonials"> <div class="alert-sidebar alert-sidebar-title"> Trusted Worldwide </div> <div class="alert-sidebar alert-sidebar-content text-left"> <div id="alert-sidebar-clipboard-box-social-proof" class="alert-sidebar-product-or-guide-box alert-sidebar-clipboard-box">  <img loading="lazy" width="159" height="66" src=" https://www.ossila.com/cdn/shop/files/uni-adelaide-logo-compact.png" alt="Testimonial by Roziana Abdullah" /> </div> <div id="alert-sidebar-clipboard-box-social-proof-text"> <p><span class="sidebar-testimonials-quote-marks">"</span><i>I greatly appreciate your website for giving such a clear and detailed explanation of spin coating theory. 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Pentafluorobenzoic acid | CAS 602-94-8 | Ossila