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3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is a chemical compound with the molecular formula C15H17BO4F. It is a derivative of benzoic acid, featuring a fluorine atom and a boron atom, along with a tetramethyl-1,3,2-dioxaborolan-2-yl group. 3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is widely used in organic synthesis and medicinal chemistry for the incorporation of fluorine and boron atoms into other molecules.

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  • 3-FLUORO-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZOIC ACID

    Cas No: 936728-22-2

  • USD $ 1.9-2.9 / Gram

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  • 936728-22-2 Structure
  • Basic information

    1. Product Name: 3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
    2. Synonyms: 3-Carboxy-5-fluorophenylboronic acid, pinacol ester;3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid;3-Carboxy-5-fluorobenzeneboronic acid pinacol ester, 96%
    3. CAS NO:936728-22-2
    4. Molecular Formula: C13H16BFO4
    5. Molecular Weight: 266.0731432
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 936728-22-2.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: N/A
    3. Flash Point: N/A
    4. Appearance: /Solid
    5. Density: N/A
    6. Refractive Index: N/A
    7. Storage Temp.: 2-8°C
    8. Solubility: N/A
    9. CAS DataBase Reference: 3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid(CAS DataBase Reference)
    10. NIST Chemistry Reference: 3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid(936728-22-2)
    11. EPA Substance Registry System: 3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid(936728-22-2)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 936728-22-2(Hazardous Substances Data)

936728-22-2 Usage

Uses

Used in Organic Synthesis:
3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is used as a key reagent in organic synthesis for the introduction of fluorine and boron atoms into target molecules. Its unique structure allows for versatile chemical transformations, making it a valuable building block for the synthesis of complex organic compounds.
Used in Medicinal Chemistry:
In the field of medicinal chemistry, 3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is employed as a key intermediate for the synthesis of pharmaceuticals. The presence of fluorine and boron atoms in its structure can significantly influence the biological activity and pharmacokinetic properties of the resulting compounds, leading to improved drug candidates.
Used in Fluorination and Labeling of Pharmaceuticals:
3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is utilized as a reagent for the fluorination and labeling of pharmaceuticals. The introduction of fluorine atoms can enhance the lipophilicity, metabolic stability, and receptor binding affinity of drug molecules, thereby improving their therapeutic efficacy.
Used in the Development of Novel Materials:
3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is also employed in the development of novel materials, such as advanced polymers, catalysts, and sensors. The incorporation of fluorine and boron atoms can impart unique properties to these materials, making them suitable for various applications in industries like electronics, energy, and environmental protection.
Used in Agrochemicals:
3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is used in the synthesis of agrochemicals, including pesticides and herbicides. The introduction of fluorine and boron atoms can enhance the activity and selectivity of these agrochemicals, leading to more effective and environmentally friendly products.
Used in Specialty Chemicals:
In the specialty chemicals industry, 3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is used as a building block for the synthesis of various specialty chemicals, such as dyes, fragrances, and functional materials. Its unique structure allows for the creation of novel compounds with specific properties and applications.

Check Digit Verification of cas no

The CAS Registry Mumber 936728-22-2 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 9,3,6,7,2 and 8 respectively; the second part has 2 digits, 2 and 2 respectively.
Calculate Digit Verification of CAS Registry Number 936728-22:
(8*9)+(7*3)+(6*6)+(5*7)+(4*2)+(3*8)+(2*2)+(1*2)=202
202 % 10 = 2
So 936728-22-2 is a valid CAS Registry Number.

936728-22-2 Well-known Company Product Price

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  • Alfa Aesar

  • (H62225)  3-Carboxy-5-fluorobenzeneboronic acid pinacol ester, 96%   

  • 936728-22-2

  • 250mg

  • 1225.0CNY

  • Detail
  • Alfa Aesar

  • (H62225)  3-Carboxy-5-fluorobenzeneboronic acid pinacol ester, 96%   

  • 936728-22-2

  • 1g

  • 3668.0CNY

  • Detail

936728-22-2SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 15, 2017

Revision Date: Aug 15, 2017

1.Identification

1.1 GHS Product identifier

Product name 3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

1.2 Other means of identification

Product number -
Other names B-4722

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:936728-22-2 SDS

936728-22-2Relevant articles and documents

Discovery of acylsulfonohydrazide-derived inhibitors of the lysine acetyltransferase, kat6a, as potent senescence-inducing anti-cancer agents

Priebbenow, Daniel L.,Leaver, David J.,Nguyen, Nghi,Cleary, Benjamin,Lagiakos, H. Rachel,Sanchez, Julie,Xue, Lian,Huang, Fei,Sun, Yuxin,Mujumdar, Prashant,Mudududdla, Ramesh,Varghese, Swapna,Teguh, Silvia,Charman, Susan A.,White, Karen L.,Shackleford, David M.,Katneni, Kasiram,Cuellar, Matthew,Strasser, Jessica M.,Dahlin, Jayme L.,Walters, Michael A.,Street, Ian P.,Monahan, Brendon J.,Jarman, Kate E.,Jousset Sabroux, Helene,Falk, Hendrik,Chung, Matthew C.,Hermans, Stefan J.,Downer, Natalie L.,Parker, Michael W.,Voss, Anne K.,Thomas, Tim,Baell, Jonathan B.

, p. 4655 - 4684 (2020/06/08)

A high-throughput screen designed to discover new inhibitors of histone acetyltransferase KAT6A uncovered CTX-0124143 (1), a unique aryl acylsulfonohydrazide with an IC50 of 1.0 μM. Using this acylsulfonohydrazide as a template, we herein disclose the results of our extensive structure-activity relationship investigations, which resulted in the discovery of advanced compounds such as 55 and 80. These two compounds represent significant improvements on our recently reported prototypical lead WM-8014 (3) as they are not only equivalently potent as inhibitors of KAT6A but are less lipophilic and significantly more stable to microsomal degradation. Furthermore, during this process, we discovered a distinct structural subclass that contains key 2-fluorobenzenesulfonyl and phenylpyridine motifs, culminating in the discovery of WM-1119 (4). This compound is a highly potent KAT6A inhibitor (IC50 = 6.3 nM; KD = 0.002 μM), competes with Ac-CoA by binding to the Ac-CoA binding site, and has an oral bioavailability of 56% in rats.

ARYL SULFONOHYDRAZIDES

-

Page/Page column 39; 49; 50, (2016/12/26)

Compound of formula (I) wherein A is selected from (i), where RF1 is H or F; (ii); (iii) a N-containing C6 heteroaryl group; and B is (B), where X1 is either CRF2 or N, where RF2 is H or F; X2 is either CR3 or N, where R3 is selected from H, Me, CI, F OMe; X3 is either CH or N; X4 is either CRF3 or N, where RF3 is H or F; where only one or two of X1, X2, X3 and X4 may be N; and R4 is selected from I, optionally substituted phenyl, optionally substituted C5-6 heteroaryl; optionally substituted C1-6 aIkyI and optionally substituted C1-6 alkoxy, which are useful in the treatment of a condition ameliorated by the inhibition of MOZ.

One-pot generation of lithium (lithiophenyl)trialkoxyborates from substituted dihalobenzenes (Hal = Br, I) and their derivatization with electrophiles

Kurach, Pawel,Lulinski, Sergiusz,Serwatowski, Janusz

experimental part, p. 3171 - 3178 (2009/05/30)

The simple one-pot approach to synthetically useful phenyltrialkoxyborates bearing lithium at the phenyl ring has been developed starting with 1,3- and 1,4-diiodobenzene, as well as several activated dibromobenzenes and bromoiodobenzenes. The general sequence of transformations involves halogen-lithium exchange by using nBuLi and subsequent boronation with a trialkylborate. The resulting lithium (halophenyl) trialkoxyborates were then subjected to halogen-lithium exchange in situ with a second equivalent of nBuLi to give dianionic lithium (lithiophenyl)trialkoxyborates. Treatment with selected electrophiles afforded substituted arylboronic acids and/or their pinacol esters as final products in moderate-to-good yields. Wiley-VCH Verlag GmbH & Co. KGaA, 2008.

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