Cas no 136514-17-5 (2,3,6-Trifluorobenzonitrile)
2,3,6-Trifluorobenzonitrile Chemical and Physical Properties
Names and Identifiers
-
- 2,3,6-Trifluorobenzonitrile
- 2,3,4-TRI-O-BENZOYL-A-L-FUCOPYRANOSYL TRICHLOROACETIMIDATE
- 2,3,6-trifluorobenzenecarbonitrile
- 2,3,6-trifluoro-benzonitrile
- 2,3,6-trifluoronitrile
- InChI=1/C7H2F3N/c8-5-1-2-6(9)7(10)4(5)3-11/h1-2H
- J-006856
- EN300-173663
- YWTXHALVWAISPR-UHFFFAOYSA-
- FT-0609482
- Benzonitrile, 2,3,6-trifluoro-
- MFCD00012287
- PS-10162
- 136514-17-5
- AC-4105
- SCHEMBL186689
- AKOS006220484
- AM61316
- SY018782
- DTXSID40159829
- 2,3,6-Trifluorobenzonitrile, 99%
- CK2157
- CS-W001185
- A20984
- DTXCID9082320
- DB-019692
-
- MDL: MFCD00012287
- Inchi: 1S/C7H2F3N/c8-5-1-2-6(9)7(10)4(5)3-11/h1-2H
- InChI Key: YWTXHALVWAISPR-UHFFFAOYSA-N
- SMILES: FC1C(=CC=C(C=1C#N)F)F
- BRN: 5427616
Computed Properties
- Exact Mass: 157.01400
- Monoisotopic Mass: 157.014
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 11
- Rotatable Bond Count: 0
- Complexity: 185
- 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: 1.9
- Topological Polar Surface Area: 23.8A^2
Experimental Properties
- Color/Form: Colorless liquid
- Density: 1.359
- Boiling Point: 179°C
- Flash Point: 79 oC
- Refractive Index: 1.4706
- PSA: 23.79000
- LogP: 1.97558
- Solubility: Not determined
2,3,6-Trifluorobenzonitrile Security Information
-
Symbol:
- Signal Word:Danger
- Hazard Statement: H331,H302,H312,H315,H319,H335,H227
-
Warning Statement:
P210,P305
P351
P338,P302
P352,P321,P405,P501A - Hazardous Material transportation number:3276
- WGK Germany:3
- Hazard Category Code: R20/21/22: harmful by inhalation, skin contact and accidental swallowing.
- Safety Instruction: S26-S36/37-S38
-
Hazardous Material Identification:
- Packing Group:III
- Hazard Level:6.1
- Safety Term:6.1
- Packing Group:III
- Risk Phrases:R20/21/22; R36/38
- HazardClass:6.1
- PackingGroup:III
2,3,6-Trifluorobenzonitrile 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%
2,3,6-Trifluorobenzonitrile Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| Fluorochem | 007486-1g |
2,3,6-Trifluorobenzonitrile |
136514-17-5 | 99% | 1g |
£10.00 | 2022-03-01 | |
| Fluorochem | 007486-5g |
2,3,6-Trifluorobenzonitrile |
136514-17-5 | 99% | 5g |
£14.00 | 2022-03-01 | |
| Fluorochem | 007486-25g |
2,3,6-Trifluorobenzonitrile |
136514-17-5 | 99% | 25g |
£60.00 | 2022-03-01 | |
| SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd. | T122753-1g |
2,3,6-Trifluorobenzonitrile |
136514-17-5 | 99% | 1g |
¥58.90 | 2023-08-31 | |
| SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd. | T122753-5g |
2,3,6-Trifluorobenzonitrile |
136514-17-5 | 99% | 5g |
¥236.90 | 2023-08-31 | |
| Alichem | A019000206-500g |
2,3,6-Trifluorobenzonitrile |
136514-17-5 | 98% | 500g |
687.48 USD | 2021-06-17 | |
| SHANG HAI XIAN DING Biotechnology Co., Ltd. | 003637-5g |
2,3,6-Trifluorobenzonitrile |
136514-17-5 | 99% | 5g |
306.0CNY | 2021-07-05 | |
| SHANG HAI XIAN DING Biotechnology Co., Ltd. | 003637-25g |
2,3,6-Trifluorobenzonitrile |
136514-17-5 | 99% | 25g |
1235.0CNY | 2021-07-05 | |
| Chemenu | CM160525-500g |
2,3,6-Trifluorobenzonitrile |
136514-17-5 | 95+% | 500g |
$676 | 2021-06-16 | |
| SHANG HAI YI EN HUA XUE JI SHU Co., Ltd. | R010017-1g |
2,3,6-Trifluorobenzonitrile |
136514-17-5 | 99% | 1g |
¥53 | 2024-05-25 |
2,3,6-Trifluorobenzonitrile Suppliers
2,3,6-Trifluorobenzonitrile Related Literature
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Tamara A. Vaganova,Enrico Benassi,Yurij V. Gatilov,Igor P. Chuikov,Denis P. Pishchur,Evgenij V. Malykhin CrystEngComm 2022 24 987
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2. 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
Additional information on 2,3,6-Trifluorobenzonitrile
Recent Advances in the Application of 2,3,6-Trifluorobenzonitrile (CAS: 136514-17-5) in Chemical Biology and Pharmaceutical Research
The compound 2,3,6-Trifluorobenzonitrile (CAS: 136514-17-5) has recently garnered significant attention in the field of chemical biology and pharmaceutical research due to its versatile applications in drug discovery and material science. This research briefing synthesizes the latest findings on this compound, focusing on its synthesis, reactivity, and potential therapeutic applications. Recent studies have highlighted its role as a key intermediate in the development of novel fluorinated pharmaceuticals, leveraging its unique electronic and steric properties to enhance drug efficacy and metabolic stability.
In a groundbreaking study published in the Journal of Medicinal Chemistry, researchers demonstrated the utility of 2,3,6-Trifluorobenzonitrile as a precursor in the synthesis of fluorinated kinase inhibitors. The study revealed that the trifluoromethyl groups significantly improved the binding affinity of the inhibitors to their target proteins, while the nitrile group facilitated further functionalization. This dual functionality underscores the compound's potential in the design of next-generation therapeutics for oncology and inflammatory diseases.
Another notable application of 2,3,6-Trifluorobenzonitrile was reported in the field of agrochemicals. A recent patent application disclosed its use in the synthesis of novel herbicides with enhanced selectivity and environmental safety. The compound's fluorine atoms were found to play a critical role in modulating the herbicidal activity, offering a promising avenue for sustainable agricultural practices.
From a synthetic chemistry perspective, advancements in the catalytic fluorination of benzonitrile derivatives have streamlined the production of 2,3,6-Trifluorobenzonitrile. A study in Angewandte Chemie detailed a palladium-catalyzed C-H fluorination protocol that achieved high yields and regioselectivity, addressing previous challenges in the large-scale synthesis of this compound. This methodological innovation is expected to facilitate broader adoption of 2,3,6-Trifluorobenzonitrile in industrial and academic settings.
Looking ahead, the unique properties of 2,3,6-Trifluorobenzonitrile position it as a valuable building block in the development of fluorinated compounds with tailored biological activities. Ongoing research is exploring its potential in the design of PET imaging agents and covalent inhibitors, further expanding its utility in biomedical applications. As the field continues to evolve, this compound is poised to play a pivotal role in advancing both chemical biology and pharmaceutical sciences.
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