Cas no 80245-33-6 (Benzene,1,2-dichloro-5-methyl-3-(trifluoromethyl)-)
Benzene,1,2-dichloro-5-methyl-3-(trifluoromethyl)- Chemical and Physical Properties
Names and Identifiers
-
- Benzene,1,2-dichloro-5-methyl-3-(trifluoromethyl)-
- 1,2-dichloro-5-methyl-3-(trifluoromethyl)benzene
- 2,3-DICHLORO-5-METHYLBENZOTRIFLUORIDE
- 1,2-DICHLORO-5-METHYL-3-TRIFLUOROMETHYL-BENZENE
- 2,3,5-TRIFLUOROISONICOTINIC ACID
- 5-methyl-3-trifluoromethyl-1,2-dichlorobenzene
- A839875
- DLESTTCLFWLCBX-UHFFFAOYSA-N
- 80245-33-6
- DTXSID40507700
- MFCD04972786
- FT-0641758
- SCHEMBL10493689
-
- MDL: MFCD04972786
- Inchi: 1S/C8H5Cl2F3/c1-4-2-5(8(11,12)13)7(10)6(9)3-4/h2-3H,1H3
- InChI Key: DLESTTCLFWLCBX-UHFFFAOYSA-N
- SMILES: ClC1=C(C=C(C)C=C1C(F)(F)F)Cl
Computed Properties
- Exact Mass: 227.97200
- Monoisotopic Mass: 227.9720400g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 0
- Heavy Atom Count: 13
- Rotatable Bond Count: 1
- Complexity: 181
- 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: 4.4
- Topological Polar Surface Area: 0?2
Experimental Properties
- Density: 1.404
- Boiling Point: 207.7°C at 760 mmHg
- Flash Point: 91.8°C
- Refractive Index: 1.474
- PSA: 0.00000
- LogP: 4.32060
Benzene,1,2-dichloro-5-methyl-3-(trifluoromethyl)- Security Information
- Hazard Category Code: 20/21/22-36/37/38
- Safety Instruction: S26; S36/37/39
- Risk Phrases:R20/21/22; R36/37/38
Benzene,1,2-dichloro-5-methyl-3-(trifluoromethyl)- Customs Data
- HS CODE:2903999090
- Customs Data:
China Customs Code:
2903999090Overview:
2903999090 Other aromatic halogenated derivatives. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:5.5% general tariff:30.0%
Declaration elements:
Product Name, component content, use to
Summary:
2903999090 halogenated derivatives of aromatic hydrocarbons VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%
Benzene,1,2-dichloro-5-methyl-3-(trifluoromethyl)- Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| Fluorochem | 032950-250mg |
1,2-Dichloro-5-methyl-3-trifluoromethyl-benzene |
80245-33-6 | 250mg |
£160.00 | 2022-03-01 | ||
| Fluorochem | 032950-1g |
1,2-Dichloro-5-methyl-3-trifluoromethyl-benzene |
80245-33-6 | 1g |
£465.00 | 2022-03-01 | ||
| Fluorochem | 032950-2g |
1,2-Dichloro-5-methyl-3-trifluoromethyl-benzene |
80245-33-6 | 2g |
£731.00 | 2022-03-01 | ||
| abcr | AB256477-5 g |
2,3-Dichloro-5-methylbenzotrifluoride, 97%; . |
80245-33-6 | 97% | 5g |
€950.00 | 2023-06-22 | |
| SHANG HAI HAO HONG Biomedical Technology Co., Ltd. | 1766007-250mg |
1,2-Dichloro-5-methyl-3-(trifluoromethyl)benzene |
80245-33-6 | 98% | 250mg |
¥4928.00 | 2024-07-28 | |
| SHANG HAI HAO HONG Biomedical Technology Co., Ltd. | 1766007-1g |
1,2-Dichloro-5-methyl-3-(trifluoromethyl)benzene |
80245-33-6 | 98% | 1g |
¥16709.00 | 2024-07-28 | |
| Crysdot LLC | CD12029815-250mg |
1,2-Dichloro-5-methyl-3-(trifluoromethyl)benzene |
80245-33-6 | 95+% | 250mg |
$370 | 2024-07-24 | |
| abcr | AB256477-10g |
2,3-Dichloro-5-methylbenzotrifluoride, 97%; . |
80245-33-6 | 97% | 10g |
€770.00 | 2025-04-16 | |
| abcr | AB256477-25g |
2,3-Dichloro-5-methylbenzotrifluoride, 97%; . |
80245-33-6 | 97% | 25g |
€1180.00 | 2025-04-16 | |
| abcr | AB256477-100g |
2,3-Dichloro-5-methylbenzotrifluoride, 97%; . |
80245-33-6 | 97% | 100g |
€2550.00 | 2025-04-16 |
Benzene,1,2-dichloro-5-methyl-3-(trifluoromethyl)- Related Literature
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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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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3. Excimer emission and magnetoluminescence of radical-based zinc(ii) complexes doped in host crystals?Shojiro Kimura,Tetsuro Kusamoto Chem. Commun., 2020,56, 11195-11198
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Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
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Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
Additional information on Benzene,1,2-dichloro-5-methyl-3-(trifluoromethyl)-
Chemical Profile of Benzene,1,2-dichloro-5-methyl-3-(trifluoromethyl)- CAS No. 80245-33-6
Benzene,1,2-dichloro-5-methyl-3-(trifluoromethyl)- (CAS No. 80245-33-6) is a highly specialized organic compound that has garnered significant attention in the field of pharmaceutical and agrochemical research. This compound, characterized by its complex molecular structure, exhibits unique chemical properties that make it a valuable intermediate in the synthesis of various high-value chemicals. The presence of multiple functional groups, including chloro and trifluoromethyl substituents, contributes to its reactivity and versatility in synthetic pathways.
The compound's structure is derived from benzene, a fundamental aromatic hydrocarbon, which has been extensively studied for its role in organic synthesis. The introduction of 1,2-dichloro and 5-methyl groups, along with the 3-(trifluoromethyl) moiety, enhances its utility in constructing more complex molecules. These modifications not only influence its physical and chemical properties but also open up possibilities for diverse applications in medicinal chemistry.
In recent years, Benzene,1,2-dichloro-5-methyl-3-(trifluoromethyl)- has been explored for its potential in the development of novel pharmaceuticals. The trifluoromethyl group, in particular, is known for its ability to improve metabolic stability and binding affinity in drug candidates. Researchers have leveraged this property to design compounds with enhanced pharmacological profiles. For instance, studies have demonstrated its role in synthesizing kinase inhibitors and other therapeutic agents that target specific biological pathways.
The compound's dichloro substitution pattern also plays a crucial role in its reactivity. The electron-withdrawing nature of chlorine atoms facilitates various coupling reactions, making it an excellent precursor for constructing biaryl structures. These structures are prevalent in many biologically active molecules, including antiviral and anticancer agents. The methyl group at the 5-position further modulates the electronic distribution of the molecule, influencing its interactions with biological targets.
Advances in computational chemistry have enabled more efficient design and optimization of derivatives of Benzene,1,2-dichloro-5-methyl-3-(trifluoromethyl)-. Molecular modeling studies have revealed insights into how different substituents affect the compound's binding affinity and selectivity. This information is critical for drug discovery efforts aimed at developing molecules with improved therapeutic efficacy and reduced side effects.
The agrochemical industry has also shown interest in this compound due to its potential as a building block for crop protection agents. Its structural features allow for the synthesis of herbicides and insecticides with enhanced activity against resistant strains of pests. By incorporating novel functional groups derived from Benzene,1,2-dichloro-5-methyl-3-(trifluoromethyl)-, researchers can develop next-generation agrochemicals that address emerging challenges in sustainable agriculture.
Safety considerations are paramount when handling Benzene,1,2-dichloro-5-methyl-3-(trifluoromethyl)- due to its reactivity and potential health impacts. Proper storage conditions and handling protocols must be followed to ensure worker safety and environmental protection. Despite these precautions, the compound's synthetic utility remains undeniable, making it a cornerstone in modern chemical research.
The future of Benzene,1,2-dichloro-5-methyl-3-(trifluoromethyl)- lies in continued exploration of its derivatives and applications across multiple industries. As synthetic methodologies advance, new ways to harness its potential will emerge. Collaborative efforts between academia and industry will be essential to translate laboratory discoveries into practical solutions that benefit society.
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