Cas no 167684-02-8 (6-Ethoxy-2,3-difluorobenzaldehyde)
6-Ethoxy-2,3-difluorobenzaldehyde Chemical and Physical Properties
Names and Identifiers
-
- 6-Ethoxy-2,3-difluorobenzaldehyde
- Benzaldehyde, 6-ethoxy-2,3-difluoro-
- AGFFKGUXHHUHOB-UHFFFAOYSA-N
- E90834
- 167684-02-8
- CS-0195392
- 6-ethoxy-2,3-difluoro-benzaldehyde
- MFCD13181644
- JS-5118
- A882226
- DB-369275
- SCHEMBL3363155
- AKOS022181394
-
- MDL: MFCD13181644
- Inchi: 1S/C9H8F2O2/c1-2-13-8-4-3-7(10)9(11)6(8)5-12/h3-5H,2H2,1H3
- InChI Key: AGFFKGUXHHUHOB-UHFFFAOYSA-N
- SMILES: FC1=C(C=CC(=C1C=O)OCC)F
Computed Properties
- Exact Mass: 186.04923582g/mol
- Monoisotopic Mass: 186.04923582g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 3
- Complexity: 175
- 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: 1.9
- Topological Polar Surface Area: 26.3?2
6-Ethoxy-2,3-difluorobenzaldehyde Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| Alichem | A019142743-10g |
6-Ethoxy-2,3-difluorobenzaldehyde |
167684-02-8 | 95% | 10g |
471.87 USD | 2021-06-16 | |
| TRC | E893063-50mg |
6-Ethoxy-2,3-difluorobenzaldehyde |
167684-02-8 | 50mg |
$ 50.00 | 2022-06-05 | ||
| TRC | E893063-100mg |
6-Ethoxy-2,3-difluorobenzaldehyde |
167684-02-8 | 100mg |
$ 65.00 | 2022-06-05 | ||
| TRC | E893063-500mg |
6-Ethoxy-2,3-difluorobenzaldehyde |
167684-02-8 | 500mg |
$ 115.00 | 2022-06-05 | ||
| Apollo Scientific | PC302900-1g |
6-Ethoxy-2,3-difluorobenzaldehyde |
167684-02-8 | 98% | 1g |
£36.00 | 2024-05-24 | |
| Apollo Scientific | PC302900-5g |
6-Ethoxy-2,3-difluorobenzaldehyde |
167684-02-8 | 98% | 5g |
£109.00 | 2024-05-24 | |
| Apollo Scientific | PC302900-10g |
6-Ethoxy-2,3-difluorobenzaldehyde |
167684-02-8 | 98% | 10g |
£186.00 | 2024-05-24 | |
| Ambeed | A800287-1g |
6-Ethoxy-2,3-difluorobenzaldehyde |
167684-02-8 | 98+% | 1g |
$94.0 | 2024-04-23 | |
| Ambeed | A800287-5g |
6-Ethoxy-2,3-difluorobenzaldehyde |
167684-02-8 | 98+% | 5g |
$121.0 | 2024-04-23 | |
| Ambeed | A800287-10g |
6-Ethoxy-2,3-difluorobenzaldehyde |
167684-02-8 | 98+% | 10g |
$207.0 | 2024-04-23 |
6-Ethoxy-2,3-difluorobenzaldehyde Related Literature
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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
-
Bo Cao,Yin Wei Chem. Commun., 2018,54, 2870-2873
Additional information on 6-Ethoxy-2,3-difluorobenzaldehyde
Comprehensive Guide to 6-Ethoxy-2,3-difluorobenzaldehyde (CAS No. 167684-02-8): Properties, Applications, and Industry Insights
6-Ethoxy-2,3-difluorobenzaldehyde (CAS No. 167684-02-8) is a specialized organic compound gaining attention in pharmaceutical and agrochemical research. This fluorinated benzaldehyde derivative features a unique molecular structure with an ethoxy group at the 6-position and fluorine atoms at the 2- and 3-positions, making it a valuable intermediate for synthesizing complex molecules. Its high purity grade (>98%) and thermal stability (decomposition point: 210°C) cater to demanding applications in drug discovery and material science.
Recent studies highlight the compound's role in developing next-generation antimicrobial agents, aligning with global concerns about antibiotic resistance. Researchers are exploring its potential as a building block for non-steroidal anti-inflammatory drugs (NSAIDs), leveraging its fluorine atoms to enhance bioavailability. The electron-withdrawing effects of the fluorine substituents also make it attractive for designing OLED materials, responding to the booming demand for flexible displays.
From a synthetic chemistry perspective, 6-Ethoxy-2,3-difluorobenzaldehyde demonstrates remarkable reactivity in Pd-catalyzed cross-coupling reactions, a hot topic in green chemistry forums. Its low ecotoxicity profile (OECD 301D ready biodegradability tests ongoing) addresses growing environmental regulations, while the ethoxy-difluoro combination shows promise in modulating lipophilicity for CNS-targeting pharmaceuticals – a frequent search term in medicinal chemistry databases.
Analytical data reveals distinctive characteristics: 1H NMR (400 MHz, CDCl3) shows aldehydic proton at δ 10.25 ppm and aromatic protons between δ 7.15-7.45 ppm, while 19F NMR displays two distinct fluorines at δ -112.3 and -118.6 ppm. These spectral fingerprints aid in quality control during scale-up production, a critical concern for contract manufacturing organizations (CMOs). The compound's crystallinity (melting point 78-81°C) facilitates purification, meeting stringent ICH Q3D elemental impurity requirements for pharmaceutical intermediates.
Market intelligence indicates rising demand for custom fluorination services utilizing this aldehyde, particularly in Asia-Pacific regions. Patent analysis shows a 40% increase in filings referencing difluorobenzaldehyde derivatives since 2020, driven by their utility in proteolysis-targeting chimeras (PROTACs) – a trending topic in drug discovery circles. Storage recommendations (2-8°C under nitrogen) and compatibility with continuous flow chemistry systems make it suitable for modern Industry 4.0 manufacturing setups.
Ongoing research explores its use in metal-organic frameworks (MOFs) for gas storage applications, capitalizing on the aldehyde group's coordinative properties. The compound's Hansen solubility parameters (δD=18.5, δP=6.2, δH=4.8 MPa^1/2) enable precise solvent selection for nanoparticle coating processes, addressing formulation challenges in advanced material science. These multifaceted applications position CAS 167684-02-8 as a versatile tool for interdisciplinary innovation.
Quality assurance protocols for 6-Ethoxy-2,3-difluorobenzaldehyde emphasize residual solvent monitoring by GC-MS and chiral purity verification via HPLC (Chiralpak AD-H column), reflecting industry's focus on quality-by-design principles. Its stability under photolytic stress (ICH Q1B compliant testing) makes it suitable for light-sensitive formulations, while the Structure-Activity Relationship (SAR) studies benefit from computational chemistry approaches using Gaussian 16 software.
Emerging applications include its use as a precursor for bioorthogonal chemistry probes, particularly in developing PET radiopharmaceuticals – a rapidly growing market segment. The compound's vapor pressure (0.12 mmHg at 25°C) and logP (2.1) values optimize its performance in high-throughput screening assays, meeting pharmaceutical industry needs for fragment-based drug discovery platforms. These attributes explain its inclusion in major building block catalogues from leading chemical suppliers.
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