Cas no 37908-96-6 (3-Chloro-4-methoxybenzoic acid)
3-Chloro-4-methoxybenzoic acid Chemical and Physical Properties
Names and Identifiers
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- 3-Chloro-4-methoxybenzoic acid
- 3-Chloro-p-anisic acid
- I11253
- DTXSID20191343
- Benzoic acid, 3-chloro-4-methoxy-
- AKOS000288890
- EINECS 253-708-9
- SCHEMBL308170
- SY018640
- A823931
- AE-848/06129035
- 3-Chloro-4-methoxybenzoic acid, 97%
- J-512241
- NS00030310
- Z57790676
- EN300-18284
- UNII-XE349DXL4Q
- MFCD00016512
- Benzoic acid, 3-?chloro-?4-?methoxy-
- 3-chloro-4-methoxy benzoic acid
- FT-0615413
- 3-Chloro-4-methoxybenzoicAcid
- AM806833
- FS-1527
- XE349DXL4Q
- 37908-96-6
- CS-W016880
- C2550
- STK520303
- BBL002734
- 3-Chloro-4-methoxybenzolic acid
- DB-031119
- DTXCID30113834
- FC37634
- 253-708-9
-
- MDL: MFCD00016512
- Inchi: 1S/C8H7ClO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
- InChI Key: IBCQUQXCTOPJOD-UHFFFAOYSA-N
- SMILES: ClC1C=C(C(=O)O)C=CC=1OC
- BRN: 2087584
Computed Properties
- Exact Mass: 186.00800
- Monoisotopic Mass: 186.008
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 2
- Complexity: 172
- 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
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: nothing
- Topological Polar Surface Area: 46.5A^2
Experimental Properties
- Color/Form: powder
- Density: 1.352
- Melting Point: 216-218?°C (lit.)
- Boiling Point: 304.8℃/760mmHg
- Flash Point: 138.2℃
- PSA: 46.53000
- LogP: 2.04680
- Solubility: Not determined
3-Chloro-4-methoxybenzoic acid Security Information
-
Symbol:
- Prompt:warning
- Signal Word:Danger
- Hazard Statement: H301-H319-H400
- Warning Statement: P273-P301+P310-P305+P351+P338
- Hazardous Material transportation number:UN 3077 9/PG 3
- WGK Germany:2
- Hazard Category Code: 22-50
- Safety Instruction: S60-S61
-
Hazardous Material Identification:
- Risk Phrases:R22; R50
- HazardClass:IRRITANT
- Storage Condition:Store at room temperature
3-Chloro-4-methoxybenzoic acid Pricemore >>
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¥281 | 2024-05-23 |
3-Chloro-4-methoxybenzoic acid Suppliers
3-Chloro-4-methoxybenzoic acid Related Literature
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1. Accelerating effect of meta substituents in the ester-mediated nucleophilic aromatic substitution reactionTetsutaro Hattori,Ayanobu Takeda,Kenji Suzuki,Nobuyuki Koike,Eiji Koshiishi,Sotaro Miyano J. Chem. Soc. Perkin Trans. 1 1998 3661
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Francesca Mastrotto,Stefano Salmaso,Yi Lin Lee,Cameron Alexander,Paolo Caliceti,Giuseppe Mantovani Polym. Chem. 2013 4 4375
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3. Structural studies on the antibiotic vancomycin; the nature of the aromatic ringsKenneth A. Smith,Dudley H. Williams,Gerald A. Smith J. Chem. Soc. Perkin Trans. 1 1974 2369
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Martin J. Sergeant,Peter J. Harrison,Robert Jenkins,Graham R. Moran,Timothy D. H. Bugg,Andrew J. Thompson New J. Chem. 2013 37 3461
Additional information on 3-Chloro-4-methoxybenzoic acid
Introduction to 3-Chloro-4-methoxybenzoic acid (CAS No. 37908-96-6)
3-Chloro-4-methoxybenzoic acid, identified by its Chemical Abstracts Service (CAS) number 37908-96-6, is a versatile organic compound that has garnered significant attention in the field of pharmaceutical and chemical research. This benzoic acid derivative features both a chloro and a methoxy substituent on its aromatic ring, which endows it with unique chemical properties and reactivity. The presence of these functional groups makes it a valuable intermediate in the synthesis of various bioactive molecules, including potential therapeutic agents.
The structural configuration of 3-Chloro-4-methoxybenzoic acid contributes to its utility in multiple synthetic pathways. The chloro group (–Cl) provides a site for nucleophilic substitution reactions, while the methoxy group (–OCH?) enhances solubility and stability in certain environments. These characteristics have positioned this compound as a key building block in the development of pharmaceuticals, agrochemicals, and specialty chemicals. Its role in medicinal chemistry has been particularly highlighted due to its ability to serve as a precursor for more complex molecules with biological activity.
Recent advancements in synthetic methodologies have further expanded the applications of 3-Chloro-4-methoxybenzoic acid. Researchers have leveraged its reactivity to develop novel heterocyclic compounds, which are integral to modern drug discovery efforts. For instance, studies have demonstrated its use in constructing fused aromatic systems that mimic natural products with known pharmacological effects. This has opened up new avenues for designing molecules with enhanced binding affinity and selectivity for target enzymes or receptors.
In the realm of drug development, 3-Chloro-4-methoxybenzoic acid has been explored as a scaffold for nonsteroidal anti-inflammatory drugs (NSAIDs), antioxidants, and even anticancer agents. The benzoic acid core is well-documented for its pharmacological properties, and modifications such as chlorination and methylation further refine its biological profile. Recent clinical trials and preclinical studies have begun to uncover promising derivatives of this compound, suggesting potential therapeutic benefits in treating inflammatory conditions and oxidative stress-related disorders.
The chemical synthesis of 3-Chloro-4-methoxybenzoic acid itself is an area of active interest. Modern techniques, including catalytic chlorination and methylation reactions, have improved both yield and purity. These advancements are crucial for ensuring that pharmaceutical manufacturers can produce high-quality intermediates efficiently. Additionally, green chemistry principles have been applied to develop more sustainable synthetic routes, reducing waste and minimizing hazardous byproducts.
From a computational chemistry perspective, 3-Chloro-4-methoxybenzoic acid has been used in molecular modeling studies to predict interactions with biological targets. Its rigid aromatic structure allows for precise docking simulations, aiding in the rational design of drug candidates. By integrating experimental data with computational methods, researchers can optimize the compound’s pharmacokinetic properties before moving into costly and time-consuming animal models or human trials.
The industrial significance of 3-Chloro-4-methoxybenzoic acid extends beyond pharmaceuticals. It is also employed in the synthesis of dyes, pigments, and specialty polymers where its aromatic structure contributes to colorfastness and durability. Furthermore, its derivatives have found applications in material science, particularly in the development of organic electronic materials such as OLEDs (organic light-emitting diodes). These applications highlight the compound’s broad utility across multiple scientific disciplines.
Ongoing research continues to uncover new possibilities for 3-Chloro-4-methoxybenzoic acid. Innovations in biocatalysis have enabled enzymatic modifications of this compound, offering greener alternatives to traditional chemical synthesis. Moreover, interdisciplinary collaborations between chemists, biologists, and pharmacologists are driving the discovery of novel applications that were previously unexplored. As our understanding of molecular interactions deepens, so too does the potential for this versatile intermediate to contribute to scientific breakthroughs.
In conclusion,3-Chloro-4-methoxybenzoic acid (CAS No. 37908-96-6) remains a cornerstone in modern chemical synthesis and drug development. Its unique structural features make it indispensable for constructing complex molecules with significant biological activity. With ongoing research efforts focused on optimizing its production and expanding its applications, this compound is poised to play an even greater role in advancing scientific knowledge and therapeutic innovation.
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