Cas no 55805-21-5 (4-(difluoromethyl)benzoic acid)
4-(difluoromethyl)benzoic acid Chemical and Physical Properties
Names and Identifiers
-
- 4-(difluoromethyl)benzoic acid
- 4-Carboxybenzalfluorid
- 4-difluoromethyl-benzoic acid
- p-difluoromethylbenzoic acid
- MFCD07784270
- SCHEMBL315097
- 4-(difluoromethyl)benzoicacid
- Z995167754
- SY064731
- 4-Carboxybenzal fluoride, alpha,alpha-Difluoro-p-toluic acid
- VKF
- CS-0157587
- AKOS005762916
- BS-13711
- DB-094545
- A830819
- Benzoic acid, 4-(difluoromethyl)-
- EN300-65002
- TQU0106
- 55805-21-5
- DTXSID90609561
- DTXCID20560318
-
- MDL: MFCD07784270
- Inchi: 1S/C8H6F2O2/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,7H,(H,11,12)
- InChI Key: AVYXJQFZBUXNHB-UHFFFAOYSA-N
- SMILES: FC(C1C=CC(C(=O)O)=CC=1)F
Computed Properties
- Exact Mass: 172.03400
- Monoisotopic Mass: 172.03358575g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 2
- Complexity: 162
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.5
- Topological Polar Surface Area: 37.3?2
Experimental Properties
- Melting Point: 203-205°C
- PSA: 37.30000
- LogP: 2.32240
- Sensitiveness: Air Sensitive
4-(difluoromethyl)benzoic acid Customs Data
- HS CODE:2916399090
- Customs Data:
China Customs Code:
2916399090Overview:
2916399090 Other aromatic monocarboxylic acids. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%
Declaration elements:
Product Name, component content, use to, Acrylic acid\Acrylates or esters shall be packaged clearly
Summary:
2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%
4-(difluoromethyl)benzoic acid Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| CHENG DOU FEI BO YI YAO Technology Co., Ltd. | FD00158-25g |
4-(difluoromethyl)benzoic Acid |
55805-21-5 | 95% | 25g |
$1180 | 2023-09-07 | |
| Fluorochem | 035820-250mg |
4-(Difluoromethyl)benzoic acid |
55805-21-5 | >99% | 250mg |
£60.00 | 2022-03-01 | |
| Fluorochem | 035820-1g |
4-(Difluoromethyl)benzoic acid |
55805-21-5 | >99% | 1g |
£118.00 | 2022-03-01 | |
| Fluorochem | 035820-5g |
4-(Difluoromethyl)benzoic acid |
55805-21-5 | >99% | 5g |
£329.00 | 2022-03-01 | |
| Fluorochem | 035820-25g |
4-(Difluoromethyl)benzoic acid |
55805-21-5 | >99% | 25g |
£1402.00 | 2022-03-01 | |
| Apollo Scientific | PC1019-250mg |
4-(Difluoromethyl)benzoic acid |
55805-21-5 | 95% | 250mg |
£100.00 | 2025-02-19 | |
| Apollo Scientific | PC1019-1g |
4-(Difluoromethyl)benzoic acid |
55805-21-5 | 95% | 1g |
£200.00 | 2025-02-19 | |
| Apollo Scientific | PC1019-5g |
4-(Difluoromethyl)benzoic acid |
55805-21-5 | 95% | 5g |
£600.00 | 2025-02-19 | |
| Chemenu | CM296261-500mg |
4-(Difluoromethyl)benzoic acid |
55805-21-5 | 95% | 500mg |
$187 | 2022-08-31 | |
| Chemenu | CM296261-1g |
4-(Difluoromethyl)benzoic acid |
55805-21-5 | 95% | 1g |
$61 | 2023-02-02 |
4-(difluoromethyl)benzoic acid Related Literature
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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Eunju Nam,Jiyeon Han,Sunhee Choi,Mi Hee Lim Chem. Commun., 2021,57, 7637-7640
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
Additional information on 4-(difluoromethyl)benzoic acid
Chemical Profile of 4-(difluoromethyl)benzoic acid (CAS No. 55805-21-5)
4-(difluoromethyl)benzoic acid, identified by the Chemical Abstracts Service Number (CAS No.) 55805-21-5, is a significant compound in the realm of pharmaceutical and chemical research. This benzoic acid derivative features a difluoromethyl substituent at the para position of the benzene ring, which imparts unique electronic and steric properties to the molecule. The presence of fluorine atoms enhances the lipophilicity and metabolic stability of the compound, making it a valuable scaffold in drug design and development.
The difluoromethyl group is a well-documented pharmacophore in medicinal chemistry, contributing to the bioactivity of numerous therapeutic agents. Its incorporation into benzoic acid derivatives has been explored for its potential in modulating enzyme inhibition and receptor binding affinity. Recent studies have highlighted the role of 4-(difluoromethyl)benzoic acid in the synthesis of novel antimicrobial and anti-inflammatory agents, leveraging its structural versatility.
In the context of modern drug discovery, 4-(difluoromethyl)benzoic acid serves as a key intermediate in the preparation of fluorinated heterocycles, which are increasingly recognized for their enhanced pharmacokinetic profiles. The compound’s ability to participate in palladium-catalyzed cross-coupling reactions further expands its utility in constructing complex molecular architectures. Researchers have utilized this precursor to develop inhibitors targeting bacterial enzymes, demonstrating its importance in combating resistant pathogens.
One notable application of 4-(difluoromethyl)benzoic acid is in the synthesis of protease inhibitors, where the difluoromethyl group plays a critical role in optimizing binding interactions with biological targets. The compound’s structural motif has been integrated into molecules designed for treating neurological disorders, showcasing its adaptability across diverse therapeutic areas. The growing interest in fluorinated compounds underscores the need for efficient synthetic routes to 4-(difluoromethyl)benzoic acid, driving innovation in catalytic methods and green chemistry approaches.
Advances in computational chemistry have also facilitated the exploration of 4-(difluoromethyl)benzoic acid as a building block for virtual screening campaigns. Molecular docking studies suggest its potential as an antagonist for certain G protein-coupled receptors, opening avenues for treating metabolic diseases and neurodegenerative conditions. The compound’s electronic properties, influenced by the electron-withdrawing nature of the carboxylic acid and fluorine substituents, make it an attractive candidate for designing photoactive materials and optoelectronic devices.
The industrial production of 4-(difluoromethyl)benzoic acid has seen significant improvements, with continuous-flow reactors enhancing yield and purity while reducing environmental impact. These innovations align with global efforts to sustainable chemical manufacturing, ensuring that high-quality intermediates like this one are accessible for research and commercial applications. Collaborative efforts between academia and industry have further accelerated the development of novel derivatives, reinforcing the compound’s role as a cornerstone in synthetic organic chemistry.
Looking ahead, the integration of 4-(difluoromethyl)benzoic acid into next-generation therapeutics will likely benefit from interdisciplinary approaches combining organic synthesis with bioinformatics. The compound’s versatility as a scaffold for functionalization offers endless possibilities for creating next-generation therapeutics with improved efficacy and reduced side effects. As research progresses, we can anticipate more breakthroughs emanating from this versatile molecule, solidifying its position as a pivotal player in pharmaceutical innovation.
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