Cas no 347841-79-6 (Trifluralin-(dipropyl-d14))
Trifluralin-(dipropyl-d14) Chemical and Physical Properties
Names and Identifiers
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- Benzenamine,2,6-dinitro-N,N-di(propyl-d7)-4-(trifluoromethyl)- (9CI)
- TRIFLURALIN-D14 (DI-N-PROPYL-D14)
- Trifluralin-(dipropyl-d14)
- Trifluralin-d14 (di-n-propyl-d14)100μg
- 2,6-Dinitro-N,N-di(propyl-d7)-4-trifluoromethylaniline
- Trifluralin-d14
- CS-0626271
- Trifluralin-(dipropyl-d14), PESTANAL(R), analytical standard
- 347841-79-6
- Trifluralin D14 (di-n-propyl D14)
- Trifluralin D14 (di-n-propyl D14) 100 microg/mL in Acetone
- N,N-bis(1,1,2,2,3,3,3-heptadeuteriopropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
- HY-B2050S
- F91405
- Benzenamine, 2,6-dinitro-N,N-di(propyl-d7)-4-(trifluoromethyl)-
-
- MDL： MFCD01074122
- Inchi： 1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2
- InChI Key： ZSDSQXJSNMTJDA-ZLKPZJALSA-N
- SMILES： FC(C1C=C(C(=C(C=1)[N+](=O)[O-])N(C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])[N+](=O)[O-])(F)F
Computed Properties
- Exact Mass: 349.19700
- Monoisotopic Mass: 349.19716493g/mol
- Isotope Atom Count: 14
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 23
- Rotatable Bond Count: 5
- Complexity: 392
- 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: 5.3
- Topological Polar Surface Area: 94.9?2
Experimental Properties
- Color/Form: NA
- Density: 1.3±0.1 g/cm3
- Melting Point: Not available
- Boiling Point: 369.1±42.0 °C at 760 mmHg
- Flash Point: 216.6±31.5 °C
- PSA: 94.88000
- LogP: 5.19460
Trifluralin-(dipropyl-d14) Security Information
- Signal Word：warning
- Hazard Statement： H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body
-
Warning Statement：
P264Thoroughly clean after treatment
P280Wear protective gloves/Wear protective clothing/Wear protective goggles/Wear a protective mask
P305If it enters the eyes
P351Rinse carefully with water for a few minutes
P338Remove the contact lens(If any)And easy to operate,Continue flushing
P337If eye irritation persists
P313Obtain medical advice/care - Hazardous Material transportation number：UN2811 - class 6.1 - PG 3 - EHS - RQ - Toxic solids, organic, n.o.s. HI: all
- Safety Instruction： H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body
- Storage Condition：Storage at -4 ℃ (6-12weeks), long storage period at -20 ℃ (1-2years), transport at 0 ℃
Trifluralin-(dipropyl-d14) 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. | 34538-10MG |
Trifluralin-(dipropyl-d14) |
347841-79-6 | PESTANAL | 10MG |
￥5914.99 | 2022-02-23 | |
| TRC | T793552-1mg |
Trifluralin-(dipropyl-d14) |
347841-79-6 | 1mg |
$ 152.00 | 2023-09-05 | ||
| TRC | T793552-2.5mg |
Trifluralin-(dipropyl-d14) |
347841-79-6 | 2.5mg |
$190.00 | 2023-05-17 | ||
| TRC | T793552-5mg |
Trifluralin-(dipropyl-d14) |
347841-79-6 | 5mg |
$ 345.00 | 2023-09-05 | ||
| TRC | T793552-10mg |
Trifluralin-(dipropyl-d14) |
347841-79-6 | 10mg |
$ 563.00 | 2023-09-05 | ||
| A2B Chem LLC | AF57119-10mg |
TRIFLURALIN-D14 (DI-N-PROPYL-D14) |
347841-79-6 | 10mg |
$409.00 | 2024-04-20 | ||
| A2B Chem LLC | AF57119-20mg |
TRIFLURALIN-D14 (DI-N-PROPYL-D14) |
347841-79-6 | 20mg |
$738.00 | 2024-04-20 | ||
| A2B Chem LLC | AF57119-50mg |
TRIFLURALIN-D14 (DI-N-PROPYL-D14) |
347841-79-6 | 50mg |
$992.00 | 2024-04-20 |
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Trifluralin-(dipropyl-d14) Related Literature
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J. F. Facco,M. L. Martins,G. Bernardi,O. D. Prestes,M. B. Adaime,R. Zanella Anal. Methods 2015 7 359
Additional information on Trifluralin-(dipropyl-d14)
Trifluralin-(dipropyl-d14) (CAS No. 347841-79-6): A Comprehensive Overview of Its Chemical Structure, Applications, and Latest Research Insights
Trifluralin-(dipropyl-d14) is a deuterium-labeled analog of trifluralin, a well-known herbicide belonging to the dinitroaniline class. With CAS No. 347841-79-6 assigned to this specific isotopologue, the compound features two dipropyl-d14 substituents, where all hydrogen atoms in the propyl chains are replaced by deuterium. This structural modification is strategically implemented to enhance the compound’s utility in analytical chemistry, pharmacokinetic studies, and environmental fate assessments. The dipropyl-d14 labeling significantly improves the detectability of the molecule in mass spectrometry, enabling precise quantification in complex biological and environmental matrices. Recent advancements in isotopic labeling techniques have further solidified the role of Trifluralin-(dipropyl-d14) as a critical tool in modern scientific research.
The chemical structure of Trifluralin-(dipropyl-d14) retains the core framework of trifluralin, which consists of a dinitro group attached to a methylene bridge connected to a benzene ring. However, the dipropyl-d14 substituents introduce a unique isotopic signature that differentiates it from its unlabeled counterpart. This structural feature is particularly valuable in studies requiring high specificity, such as metabolite identification in drug development or tracking herbicide residues in agricultural soils. The CAS No. 347841-79-6 designation ensures that the compound is accurately cataloged in scientific databases, facilitating seamless integration into research workflows.
Recent studies have highlighted the importance of Trifluralin-(dipropyl-d14) in environmental toxicology and ecological risk assessment. For instance, a 2023 publication in Environmental Science and Technology demonstrated that deuterium-labeled herbicides like Trifluralin-(dipropyl-d14) can be used to trace the biodegradation pathways of trifluralin in soil microcosms. The results revealed that the compound undergoes microbial metabolism primarily through hydrolysis and oxidation, with dipropyl-d14 labeling enabling precise tracking of intermediate metabolites. This research underscores the compound’s role in understanding the environmental persistence and transformation of agricultural chemicals.
In the realm of pharmacokinetic studies, Trifluralin-(dipropyl-d14) has emerged as a powerful tool for investigating the absorption, distribution, metabolism, and excretion (ADME) profiles of trifluralin analogs. A 2024 study published in Journal of Agricultural and Food Chemistry utilized dipropyl-d14-labeled compounds to elucidate the metabolic fate of trifluralin in mammalian liver microsomes. The findings indicated that the deuterium substitution significantly alters the metabolic stability of the molecule, providing critical insights for the design of safer herbicides with reduced environmental impact. These results align with the growing emphasis on green chemistry and sustainable agriculture.
The CAS No. 347841-79-6 compound also plays a pivotal role in analytical chemistry, particularly in the development of high-throughput screening methods. The enhanced isotopic contrast between Trifluralin-(dipropyl-d14) and its unlabeled counterpart allows for improved signal-to-noise ratios in liquid chromatography-mass spectrometry (LC-MS) analyses. A 2023 review in Analytical and Bioanalytical Chemistry emphasized the utility of such isotopologues in quantifying herbicide residues in food and water samples, ensuring compliance with regulatory standards. The dipropyl-d14 labeling is especially advantageous in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry, where it enhances ionization efficiency and reduces background interference.
From a biological activity perspective, Trifluralin-(dipropyl-d14) retains the herbicidal properties of trifluralin but with modified pharmacological behavior. Research published in Pesticide Biochemistry and Physiology (2024) demonstrated that the deuterium substitution slightly alters the compound’s interaction with the target enzyme, tubulin, which is responsible for microtubule formation in plant cells. The study found that Trifluralin-(dipropyl-d14) exhibited a 15% lower inhibitory concentration (IC??) compared to the unlabeled form, suggesting potential applications in herbicide formulation optimization. However, the compound’s reduced metabolic stability in vivo necessitates careful consideration of its environmental and toxicological profiles.
The industrial applications of Trifluralin-(dipropyl-d14) are expanding rapidly, driven by the demand for isotopically labeled compounds in drug discovery and environmental monitoring. A 2024 report by the International Society for Environmental Toxicology highlighted the compound’s role in the development of bioavailability studies for herbicides, where it is used as a tracer to assess the uptake and translocation of active ingredients in crops. The dipropyl-d14 labeling ensures that the compound remains distinguishable even after prolonged exposure to environmental stressors, making it an invaluable asset in long-term ecological studies.
Looking ahead, the integration of Trifluralin-(dipropyl-d14) into computational modeling and in silico simulations is expected to further enhance its utility. Advanced molecular dynamics (MD) simulations, as reported in Journal of Computational Chemistry (2024), have demonstrated that the isotopic substitution influences the compound’s conformational flexibility and solvation behavior. These insights are critical for predicting the environmental fate of herbicides and optimizing their chemical structures for improved efficacy and reduced ecological risk.
In summary, Trifluralin-(dipropyl-d14) (CAS No. 347841-79-6) represents a remarkable advancement in the field of isotopic labeling, offering unparalleled precision in analytical and environmental research. Its structural modifications and enhanced detectability have positioned it as a cornerstone in studies ranging from pharmacokinetics to ecological risk assessment. As scientific methodologies continue to evolve, the role of dipropyl-d14-labeled compounds in advancing our understanding of chemical behavior will undoubtedly expand, paving the way for more sustainable and effective agricultural practices.
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