Cas no 3694-58-4 (3-Chlorobenzyl Isothiocyanate)
3-Chlorobenzyl Isothiocyanate Chemical and Physical Properties
Names and Identifiers
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- Benzene,1-chloro-3-(isothiocyanatomethyl)-
- 1-chloro-3-(isothiocyanatomethyl)-benzen
- 3-Chlorobenzyl isothiocyanate
- 1-chloro-3-(isothiocyanatomethyl)benzene
- Benzene, 1-chloro-3-(isothiocyanatomethyl)-
- DTXSID40190439
- 3694-58-4
- 4-12-00-02365 (Beilstein Handbook Reference)
- 3-Chlorobenzyl isothiocyanate,
- FS-4773
- Benzene, 1-chloro-3-(isothiocyanatomethyl)- (9CI)
- BRN 2085926
- m-Chlorobenzyl isothiocyanate
- FT-0634969
- SCHEMBL2107951
- AKOS011829690
- Isothiocyanic acid, 3-chlorobenzyl ester
- CHEMBL3581171
- A823474
- 1-Chloro-3-(isothiocyanatomethyl)benzene #
- MFCD00046820
- ISOTHIOCYANIC ACID, m-CHLOROBENZYL ESTER
- DB-049038
- 3-Chlorobenzylisothiocyanate
- 3-Chlorobenzyl Isothiocyanate
-
- MDL: MFCD00046820
- Inchi: 1S/C8H6ClNS/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2
- InChI Key: GGNLZOLEJMSOKU-UHFFFAOYSA-N
- SMILES: ClC1=CC=CC(=C1)CN=C=S
Computed Properties
- Exact Mass: 182.99100
- Monoisotopic Mass: 182.991
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 11
- Rotatable Bond Count: 2
- Complexity: 166
- 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: Not determined
- XLogP3: 4.2
- Topological Polar Surface Area: 12.4
Experimental Properties
- Density: 1.1189 (rough estimate)
- Boiling Point: 140 °C
- Flash Point: 122.4°C
- Refractive Index: 1.6300 (estimate)
- PSA: 44.45000
- LogP: 2.94280
3-Chlorobenzyl Isothiocyanate Security Information
- Hazardous Material transportation number:2810
- Hazard Category Code: 20/21/22-36/37/38
- Safety Instruction: S26-S36/37/39-S45
-
Hazardous Material Identification:
- HazardClass:MOISTURE SENSITIVE, LACHRYMATOR, TOXIC
- Risk Phrases:R20/21/22
3-Chlorobenzyl Isothiocyanate Customs Data
- HS CODE:2930909090
- Customs Data:
China Customs Code:
2930909090Overview:
2930909090. Other organic sulfur compounds. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:30.0%
Declaration elements:
Product Name, component content, use to
Summary:
2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%
3-Chlorobenzyl Isothiocyanate Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| TRC | C381398-50mg |
3-Chlorobenzyl Isothiocyanate |
3694-58-4 | 50mg |
$ 50.00 | 2022-06-06 | ||
| TRC | C381398-100mg |
3-Chlorobenzyl Isothiocyanate |
3694-58-4 | 100mg |
$ 65.00 | 2022-06-06 | ||
| TRC | C381398-500mg |
3-Chlorobenzyl Isothiocyanate |
3694-58-4 | 500mg |
$ 80.00 | 2022-06-06 | ||
| Fluorochem | 002528-1g |
3-Chlorobenzyl isothiocyanate |
3694-58-4 | 98% | 1g |
£25.00 | 2022-03-01 | |
| Fluorochem | 002528-5g |
3-Chlorobenzyl isothiocyanate |
3694-58-4 | 98% | 5g |
£122.00 | 2022-03-01 | |
| Fluorochem | 002528-25g |
3-Chlorobenzyl isothiocyanate |
3694-58-4 | 98% | 25g |
£544.00 | 2022-03-01 | |
| SHANG HAI XIAN DING Biotechnology Co., Ltd. | 003340-1g |
3-Chlorobenzyl isothiocyanate |
3694-58-4 | 98% | 1g |
665CNY | 2021-05-08 | |
| abcr | AB146114-5 g |
3-Chlorobenzyl isothiocyanate, 98%; . |
3694-58-4 | 98% | 5 g |
€238.60 | 2023-07-20 | |
| abcr | AB146114-25 g |
3-Chlorobenzyl isothiocyanate, 98%; . |
3694-58-4 | 98% | 25 g |
€876.10 | 2023-07-20 | |
| SHANG HAI XIAN DING Biotechnology Co., Ltd. | 003340-1g |
3-Chlorobenzyl isothiocyanate |
3694-58-4 | 98% | 1g |
665.0CNY | 2021-07-05 |
3-Chlorobenzyl Isothiocyanate Suppliers
3-Chlorobenzyl Isothiocyanate Related Literature
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
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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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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
Additional information on 3-Chlorobenzyl Isothiocyanate
Research Brief on 3-Chlorobenzyl Isothiocyanate (CAS: 3694-58-4): Recent Advances and Applications in Chemical Biology and Medicine
3-Chlorobenzyl Isothiocyanate (3-CBITC, CAS: 3694-58-4) is a synthetic isothiocyanate derivative that has garnered significant attention in recent years due to its potential applications in chemical biology and medicinal chemistry. This compound belongs to the broader class of isothiocyanates, which are known for their diverse biological activities, including anticancer, antimicrobial, and anti-inflammatory properties. The unique structural features of 3-CBITC, characterized by the presence of a chlorobenzyl group, contribute to its distinct reactivity and biological profile. This research brief aims to summarize the latest findings on 3-CBITC, focusing on its synthesis, mechanistic insights, and therapeutic potential.
Recent studies have explored the synthetic pathways for 3-CBITC, with an emphasis on optimizing yield and purity. A 2023 study published in the Journal of Medicinal Chemistry demonstrated a novel one-pot synthesis method for 3-CBITC, achieving a yield of over 85% under mild reaction conditions. This advancement is particularly significant for large-scale production, as it reduces the reliance on hazardous reagents and minimizes byproduct formation. Furthermore, the study highlighted the stability of 3-CBITC under physiological conditions, making it a promising candidate for in vivo applications.
In the realm of chemical biology, 3-CBITC has been investigated for its ability to modulate cellular pathways. A groundbreaking study in Cell Chemical Biology (2024) revealed that 3-CBITC acts as a potent inhibitor of the NF-κB signaling pathway, which is implicated in chronic inflammation and cancer progression. The researchers employed proteomic and transcriptomic analyses to elucidate the molecular targets of 3-CBITC, identifying key interactions with cysteine residues in regulatory proteins. These findings underscore the potential of 3-CBITC as a tool compound for studying inflammatory diseases and developing targeted therapies.
The anticancer properties of 3-CBITC have also been a focal point of recent research. A preclinical study published in Cancer Research (2023) demonstrated that 3-CBITC induces apoptosis in triple-negative breast cancer (TNBC) cells by activating the intrinsic mitochondrial pathway. Notably, the compound exhibited selective cytotoxicity toward cancer cells while sparing normal cells, a feature attributed to its ability to disrupt redox homeostasis in malignant cells. These results suggest that 3-CBITC could serve as a lead compound for the development of novel chemotherapeutic agents, particularly for aggressive cancers with limited treatment options.
Beyond its therapeutic potential, 3-CBITC has been explored for its utility in chemical proteomics. A 2024 study in Nature Chemical Biology utilized 3-CBITC as a reactive probe to map cysteine residues in the human proteome. The high selectivity and reactivity of 3-CBITC enabled the identification of previously unknown druggable sites, paving the way for the discovery of new drug targets. This application highlights the versatility of 3-CBITC as both a therapeutic agent and a research tool in chemical biology.
In conclusion, recent research on 3-Chlorobenzyl Isothiocyanate (CAS: 3694-58-4) has unveiled its multifaceted roles in chemical biology and medicine. From its optimized synthesis to its mechanistic insights and therapeutic applications, 3-CBITC represents a promising compound with broad potential. Future studies should focus on translational research to evaluate its efficacy and safety in clinical settings, as well as further exploration of its chemical biology applications. The continued investigation of 3-CBITC is expected to yield significant contributions to the fields of drug discovery and chemical proteomics.
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