Cas no 118-97-8 (4-Chloro-3,5-dinitrobenzoic acid)
4-Chloro-3,5-dinitrobenzoic acid Chemical and Physical Properties
Names and Identifiers
-
- 3,5-Dinitro-4-chlorobenzoic acid
- 4-C-3,5-DNBA
- 4-Chloro-3,5-dinitrobenzoic Acid
- 4-Chloro-3.5-dinitrobenzoicacid
- 4-Chloro-3
- AKOS 212-81
- TIMTEC-BB SBB003176
- RARECHEM AL BO 0221
- 4-chloro-3,5-dinitrobenzoate
- 4-chloro-3,5-dinitro-benzoicaci
- 005300
- CBI-BB ZERO
- CBI-BB ZERO/005300
- LABOTEST-BB LT00117948
- Benzoic acid, 4-chloro-3,5-dinitro-
- Benzoicacid, 4-chloro-3,5-dinitro-
- PCTFIHOVQYYAMH-UHFFFAOYSA-N
- 4-chloro-3,5-dinitro-benzoic acid
- NSC76583
- PubChem22980
- KSC180K5T
- 4-Chloro-3,5-dinitrobenzoicacid
- ZERO/005300
- 3,5-dinitro-4-chloro-benzoic acid
- A920164
- EINECS 204-290-1
- 118-97-8
- NSC 76583
- AC-10262
- D78268
- 3,5-Dinitro-4-chlorobenzoicacid
- 4-Chloro-3,5-dinitrobenzoic acid, 97%
- FT-0618057
- MFCD00007080
- AKOS000276884
- NS00021550
- GS-3177
- DTXSID2059481
- W-108528
- InChI=1/C7H3ClN2O6/c8-6-4(9(13)14)1-3(7(11)12)2-5(6)10(15)16/h1-2H,(H,11,12
- NSC-76583
- 469845UZF8
- AM20050210
- SCHEMBL3146159
- 4-Chloro-3,5-dinitrobenzoic acid,99%
- STK400545
- Benzoic acid, 4chloro3,5dinitro
- FC71219
- 4Chloro3,5dinitrobenzoate
- DTXCID7033442
- 204-290-1
- 3,5Dinitro4chlorobenzoic acid
- 4-Chloro-3,5-dinitrobenzoic acid
-
- MDL: MFCD00007080
- Inchi: 1S/C7H3ClN2O6/c8-6-4(9(13)14)1-3(7(11)12)2-5(6)10(15)16/h1-2H,(H,11,12)
- InChI Key: PCTFIHOVQYYAMH-UHFFFAOYSA-N
- SMILES: ClC1=C(C=C(C(=O)O)C=C1[N+](=O)[O-])[N+](=O)[O-]
- BRN: 668253
Computed Properties
- Exact Mass: 245.96800
- Monoisotopic Mass: 245.968
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 16
- Rotatable Bond Count: 1
- Complexity: 300
- 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: 129
- Surface Charge: 0
Experimental Properties
- Color/Form: Yellow crystals.
- Density: 1.9543 (rough estimate)
- Melting Point: 160.0 to 163.0 deg-C
- Boiling Point: 315°C
- Flash Point: 186°C
- Refractive Index: 1.6500 (estimate)
- PSA: 128.94000
- LogP: 2.90100
- FEMA: 3548
- Solubility: Not determined
- Vapor Pressure: 0.0±1.1 mmHg at 25°C
4-Chloro-3,5-dinitrobenzoic acid Security Information
-
Symbol:
- Prompt:warning
- Signal Word:Warning
- Hazard Statement: H315-H319
- Warning Statement: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- Hazardous Material transportation number:NONH for all modes of transport
- WGK Germany:3
- Hazard Category Code: 2-36/38
- Safety Instruction: S28-S24/25-S22
-
Hazardous Material Identification:
- Safety Term:S22;S24/25
- Risk Phrases:R36/37/38
- TSCA:Yes
- Storage Condition:Store at room temperature
4-Chloro-3,5-dinitrobenzoic acid Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| XI GE MA AO DE LI QI ( SHANG HAI ) MAO YI Co., Ltd. | C38907-25G |
4-Chloro-3,5-dinitrobenzoic acid |
118-97-8 | 97% | 25G |
¥699.2 | 2022-02-24 | |
| SHANG HAI XIAN DING Biotechnology Co., Ltd. | C0607-250g |
4-Chloro-3,5-dinitrobenzoic acid |
118-97-8 | 98.0%(T) | 250g |
¥4190.0 | 2022-06-10 | |
| SHANG HAI XIAN DING Biotechnology Co., Ltd. | C0607-25g |
4-Chloro-3,5-dinitrobenzoic acid |
118-97-8 | 98.0%(T) | 25g |
¥560.0 | 2022-06-10 | |
| Matrix Scientific | 073992-10g |
3,5-Dinitro-4-chlorobenzoic acid, 95+% |
118-97-8 | 95+% | 10g |
$15.00 | 2023-09-10 | |
| SHANG HAI XIAN DING Biotechnology Co., Ltd. | HK598-1g |
4-Chloro-3,5-dinitrobenzoic acid |
118-97-8 | 98.0%(T) | 1g |
¥109.0 | 2022-06-10 | |
| SHANG HAI XIAN DING Biotechnology Co., Ltd. | HK598-5g |
4-Chloro-3,5-dinitrobenzoic acid |
118-97-8 | 98.0%(T) | 5g |
¥229.0 | 2022-06-10 | |
| Matrix Scientific | 073992-100g |
3,5-Dinitro-4-chlorobenzoic acid, 95+% |
118-97-8 | 95+% | 100g |
$39.00 | 2023-09-10 | |
| TRC | C374088-500mg |
4-Chloro-3,5-dinitrobenzoic acid |
118-97-8 | 500mg |
$64.00 | 2023-05-18 | ||
| TRC | C374088-1g |
4-Chloro-3,5-dinitrobenzoic acid |
118-97-8 | 1g |
$ 60.00 | 2022-04-01 | ||
| TRC | C374088-2.5g |
4-Chloro-3,5-dinitrobenzoic acid |
118-97-8 | 2.5g |
$87.00 | 2023-05-18 |
4-Chloro-3,5-dinitrobenzoic acid Suppliers
4-Chloro-3,5-dinitrobenzoic acid Related Literature
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Romana Mi?ová,Cyril Rajnák,Ján Titi?,Ján Monco?,?ubor Dlháň,Michal Zalibera,Roman Bo?a New J. Chem. 2022 46 22686
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Amit Delori,Tomislav Fri??i?,William Jones CrystEngComm 2012 14 2350
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3. The effects of zwitterionic surfactant systems upon aromatic nucleophilic substitutionAntonio Cipiciani,Stefania Primieri J. Chem. Soc. Perkin Trans. 2 1990 1365
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4. 544. The synthesis of thyroxine and related substances. Part VIII. The preparation of some halogeno- and nitro-diphenyl ethersJ. C. Clayton,G. F. H. Green,B. A. Hems J. Chem. Soc. 1951 2467
Additional information on 4-Chloro-3,5-dinitrobenzoic acid
Professional Introduction to 4-Chloro-3,5-dinitrobenzoic Acid (CAS No. 118-97-8)
4-Chloro-3,5-dinitrobenzoic acid, with the chemical formula C?H?ClN?O?, is a highly versatile intermediate in organic synthesis and pharmaceutical research. Its unique structural properties, characterized by the presence of both chloro and nitro substituents on a benzoic acid backbone, make it a valuable building block for the development of various bioactive compounds. This compound has garnered significant attention in recent years due to its applications in medicinal chemistry, agrochemicals, and material science.
The CAS No. 118-97-8 uniquely identifies this compound in chemical databases and ensures precise referencing in scientific literature. The combination of chlorine and nitro groups imparts distinct reactivity, enabling its use in diverse synthetic pathways. For instance, the electron-withdrawing nature of the nitro groups enhances electrophilic aromatic substitution reactions, while the chloro group can participate in nucleophilic substitution or serve as a leaving group in various transformations.
In the realm of pharmaceutical research, 4-Chloro-3,5-dinitrobenzoic acid has been explored as a precursor for synthesizing novel therapeutic agents. Recent studies highlight its role in developing inhibitors targeting specific enzymatic pathways involved in inflammation and cancer metabolism. The nitro groups can be reduced to amino groups, introducing hydrogen bond donors that improve binding affinity to biological targets. Additionally, the chloro substituent allows for further functionalization via cross-coupling reactions, such as Suzuki or Buchwald-Hartwig couplings, facilitating the construction of complex molecular architectures.
One notable application of 4-Chloro-3,5-dinitrobenzoic acid is in the synthesis of radiolabeled compounds for diagnostic imaging. The high reactivity of its aromatic ring makes it an ideal candidate for introducing radioisotopes like fluorine-18 or carbon-11 through nucleophilic aromatic substitution reactions. These radiolabeled derivatives are employed in positron emission tomography (PET) scans to visualize metabolic processes and disease progression in vivo. The precision offered by this compound underscores its importance in modern medical imaging techniques.
Another emerging field where 4-Chloro-3,5-dinitrobenzoic acid has shown promise is in material science. Researchers have leveraged its structural features to develop advanced polymers with tailored properties. The nitro groups contribute to thermal stability and mechanical strength, while the chloro group enhances solubility and processability. Such polymers find applications in coatings, adhesives, and specialty films where high performance is required.
The synthesis of 4-Chloro-3,5-dinitrobenzoic acid typically involves nitration and chlorination of benzoic acid derivatives under controlled conditions. Recent advancements in green chemistry have focused on optimizing these processes to minimize waste and improve yields. For example, catalytic methods using transition metals have been explored to enhance selectivity and reduce energy consumption. Such innovations align with global efforts to promote sustainable chemical manufacturing practices.
In conclusion, 4-Chloro-3,5-dinitrobenzoic acid (CAS No. 118-97-8) represents a cornerstone compound in synthetic chemistry with far-reaching implications across multiple disciplines. Its unique reactivity profile continues to drive innovation in drug discovery, diagnostic imaging, and advanced materials development. As research progresses, new applications for this versatile intermediate are likely to emerge, further solidifying its significance in the scientific community.
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