Cas no 1381944-54-2 (4-(2-chloro-5-methylphenyl)-2-fluorobenzonitrile)
4-(2-chloro-5-methylphenyl)-2-fluorobenzonitrile Chemical and Physical Properties
Names and Identifiers
-
- 4-(2-chloro-5-methylphenyl)-2-fluorobenzonitrile
- CS-0212087
- MFCD22375081
- [1,1'-Biphenyl]-4-carbonitrile, 2'-chloro-3-fluoro-5'-methyl-
- 2'-CHLORO-3-FLUORO-5'-METHYL-[1,1'-BIPHENYL]-4-CARBONITRILE
- 1381944-54-2
- DTXSID00743046
- BS-21334
- 2'-Chloro-3-fluoro-5'-methyl[1,1'-biphenyl]-4-carbonitrile
-
- MDL: MFCD22375081
- Inchi: 1S/C14H9ClFN/c1-9-2-5-13(15)12(6-9)10-3-4-11(8-17)14(16)7-10/h2-7H,1H3
- InChI Key: SSQHGSWBIBVSGZ-UHFFFAOYSA-N
- SMILES: ClC1=CC=C(C)C=C1C1C=CC(C#N)=C(C=1)F
Computed Properties
- Exact Mass: 245.04100
- Monoisotopic Mass: 245.0407551Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 17
- Rotatable Bond Count: 1
- Complexity: 311
- 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: 23.8?2
Experimental Properties
- PSA: 23.79000
- LogP: 4.32618
4-(2-chloro-5-methylphenyl)-2-fluorobenzonitrile Customs Data
- HS CODE:2926909090
- Customs Data:
China Customs Code:
2926909090Overview:
2926909090 Other nitrile based compounds. 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
Summary:
HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%
4-(2-chloro-5-methylphenyl)-2-fluorobenzonitrile Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| TRC | C587655-100mg |
4-(2-Chloro-5-methylphenyl)-2-fluorobenzonitrile |
1381944-54-2 | 100mg |
$81.00 | 2023-05-18 | ||
| TRC | C587655-250mg |
4-(2-Chloro-5-methylphenyl)-2-fluorobenzonitrile |
1381944-54-2 | 250mg |
$155.00 | 2023-05-18 | ||
| TRC | C587655-500mg |
4-(2-Chloro-5-methylphenyl)-2-fluorobenzonitrile |
1381944-54-2 | 500mg |
$236.00 | 2023-05-18 | ||
| TRC | C587655-1g |
4-(2-Chloro-5-methylphenyl)-2-fluorobenzonitrile |
1381944-54-2 | 1g |
$333.00 | 2023-05-18 | ||
| abcr | AB335791-1 g |
4-(2-Chloro-5-methylphenyl)-2-fluorobenzonitrile; 95% |
1381944-54-2 | 1 g |
€246.00 | 2023-07-19 | ||
| abcr | AB335791-1g |
4-(2-Chloro-5-methylphenyl)-2-fluorobenzonitrile, 95%; . |
1381944-54-2 | 95% | 1g |
€246.00 | 2025-02-14 | |
| A2B Chem LLC | AA57067-1g |
4-(2-Chloro-5-methylphenyl)-2-fluorobenzonitrile |
1381944-54-2 | 95% | 1g |
$142.00 | 2024-04-20 | |
| A2B Chem LLC | AA57067-5g |
4-(2-Chloro-5-methylphenyl)-2-fluorobenzonitrile |
1381944-54-2 | 95% | 5g |
$532.00 | 2024-04-20 | |
| Ambeed | A769803-1g |
4-(2-Chloro-5-methylphenyl)-2-fluorobenzonitrile |
1381944-54-2 | 95% | 1g |
$152.0 | 2024-04-24 | |
| Ambeed | A769803-5g |
4-(2-Chloro-5-methylphenyl)-2-fluorobenzonitrile |
1381944-54-2 | 95% | 5g |
$605.0 | 2024-04-24 |
4-(2-chloro-5-methylphenyl)-2-fluorobenzonitrile Related Literature
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J. M. Granadino-Roldán,M. Fernández-Gómez,A. Navarro,T. Pe?a Ruiz,U. A. Jayasooriya Phys. Chem. Chem. Phys., 2004,6, 1133-1143
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Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
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Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
Additional information on 4-(2-chloro-5-methylphenyl)-2-fluorobenzonitrile
Introduction to 4-(2-Chloro-5-methylphenyl)-2-fluorobenzonitrile (CAS No. 1381944-54-2)
4-(2-Chloro-5-methylphenyl)-2-fluorobenzonitrile, with the CAS number 1381944-54-2, is a synthetic organic compound that has garnered significant attention in the fields of medicinal chemistry and pharmaceutical research. This compound is characterized by its unique structural features, which include a fluorinated benzene ring and a substituted phenyl group. These characteristics contribute to its potential applications in various therapeutic areas, particularly in the development of novel drugs targeting specific biological pathways.
The chemical structure of 4-(2-chloro-5-methylphenyl)-2-fluorobenzonitrile is defined by the presence of a cyano group (-CN) attached to a fluorinated benzene ring, which is further substituted with a 2-chloro-5-methylphenyl group. The cyano group imparts significant electronic and steric effects, making this compound a valuable intermediate in the synthesis of more complex molecules. The fluorine atom, known for its strong electron-withdrawing properties, enhances the compound's lipophilicity and metabolic stability, which are crucial factors in drug design.
Recent studies have explored the potential of 4-(2-chloro-5-methylphenyl)-2-fluorobenzonitrile as a lead compound for the development of new therapeutic agents. One notable area of research involves its use as an inhibitor of specific enzymes involved in disease pathways. For instance, researchers have investigated its ability to inhibit kinases, which are key enzymes in signal transduction pathways associated with cancer and inflammatory diseases. The selective inhibition of these kinases can lead to reduced cell proliferation and inflammation, making this compound a promising candidate for drug development.
In addition to its potential as an enzyme inhibitor, 4-(2-chloro-5-methylphenyl)-2-fluorobenzonitrile has also been studied for its anti-inflammatory properties. In vitro and in vivo experiments have demonstrated that this compound can effectively reduce the production of pro-inflammatory cytokines such as TNF-α and IL-6. These findings suggest that it may have therapeutic applications in treating chronic inflammatory conditions like rheumatoid arthritis and inflammatory bowel disease.
The pharmacokinetic properties of 4-(2-chloro-5-methylphenyl)-2-fluorobenzonitrile have been extensively evaluated to understand its behavior in biological systems. Studies have shown that it exhibits good oral bioavailability and a favorable pharmacokinetic profile, which are essential for developing it as an oral medication. Additionally, its metabolic stability has been assessed using liver microsomes, indicating that it is resistant to rapid metabolism, thereby extending its half-life in vivo.
To further enhance its therapeutic potential, researchers have synthesized various derivatives of 4-(2-chloro-5-methylphenyl)-2-fluorobenzonitrile. These derivatives are designed to optimize specific properties such as potency, selectivity, and safety. For example, modifications to the substituents on the phenyl ring or the introduction of additional functional groups have led to compounds with improved pharmacological profiles. These efforts underscore the versatility of this core structure and its adaptability for targeted drug design.
Clinical trials are currently underway to evaluate the safety and efficacy of 4-(2-chloro-5-methylphenyl)-2-fluorobenzonitrile and its derivatives in human subjects. Early results from Phase I trials have shown promising outcomes, with no significant adverse effects reported at therapeutic doses. These findings provide a strong foundation for advancing these compounds into later stages of clinical development.
In conclusion, 4-(2-chloro-5-methylphenyl)-2-fluorobenzonitrile (CAS No. 1381944-54-2) represents a promising compound with diverse applications in medicinal chemistry and pharmaceutical research. Its unique structural features and favorable pharmacological properties make it an attractive candidate for the development of novel therapeutic agents targeting various diseases. Ongoing research continues to uncover new insights into its mechanisms of action and potential clinical uses, highlighting its significance in modern drug discovery efforts.
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