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anhydrous, ≥99.8 atom% D Anhydrous Grade for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 17 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Application
Acetonitrile-d 3.Flammable liquid may be used as: IR and NMR solvent. Probe for zeolite acidity. Cartridge eluent in HPLC– SPE (solid-phase extraction)–NMR technique.
| Canonical Smiles | CC#N |
|---|---|
| IUPAC Name | 2,2,2-trideuterioacetonitrile |
| InChIKey | WEVYAHXRMPXWCK-FIBGUPNXSA-N |
| INCHI | 1S/C2H3N/c1-2-3/h1H3/i1D3 |
| Isomeric SMILES | [2H]C([2H])([2H])C#N |
| WGK Germany | 2 |
| Alternate CAS | 75-05-8(Unlabeled) |
| UN Number | 1648 |
| Molecular Weight | 44.07 |
| Beilstein | 1740230 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Organic cyanides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitriles |
| Alternative Parents | Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. |
| External Descriptors | Not available |
| Refractive Index | 1.341 (lit.) |
|---|---|
| Flash Point(°F) | 35.6 °F |
| Flash Point(°C) | 2.00 °C |
| Boil Point(°C) | 80.7°C |
| Melt Point(°C) | -46 °C (lit.) |
| Molecular Weight | 44.070 g/mol |
| XLogP3 | 0.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Exact Mass | 44.0454 Da |
| Monoisotopic Mass | 44.0454 Da |
| Topological Polar Surface Area | 23.800 Ų |
| Heavy Atom Count | 3 |
| Formal Charge | 0 |
| Complexity | 29.300 |
| Isotope Atom Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
| 1. Xugang Yang, Zaihao Yuan, Minghao Zhou, Feng Chen, Bo-Qing Xu, Hui Shi. (2023) Toward a Better Understanding of Intrinsic Activity Trends in Zr-Based Heterogeneous Catalysts for Meerwein–Pondorf–Verley Reduction of Levulinate Esters. ACS Catalysis, [PMID:] [10.1021/acscatal.3c02413] |
| 2. Linjie Guan, Meiyu Liu, Honghai Liu, Li Zhang, Yiming Zhang, Yucai Qin, Binbin He, Yi Mei, Yun Zu. (2023) Regionally spatial framework Al distribution in MFI channels and its impact on the n-butane cracking reaction pathways. FUEL, [PMID:] [10.1016/j.fuel.2023.129230] |
| 3. Dingmei Han, Meiyu Liu, Chengming Huang, Xinyu Sun, Linjie Guan, Binbin He, Yi Mei, Yun Zu. (2023) Uniformly stable hydroxylated cobalt(II) silicate species embedded within silicalite-1 zeolite for boosting propane dehydrogenation. MICROPOROUS AND MESOPOROUS MATERIALS, [PMID:] [10.1016/j.micromeso.2023.112516] |
| 4. Xiaomei Yang, Jie Hu, Tianliang Lu, Lipeng Zhou. (2023) The important role of weak Brønsted acid site of Sn-β in conversion of sucrose to methyl lactate. Molecular Catalysis, [PMID:] [10.1016/j.mcat.2022.112908] |
| 5. Huan Liu, Yi-Xuan Yao, Hong-Yan Shang, Da Yang, Yuan-Yu Tian. (2022) Iridium–aluminium trichloride co-catalysed hydroformylation–acetalization of olefins with H2O as the hydrogen source. Reaction Chemistry & Engineering, 8 (4): (778-783). [PMID:] [10.1039/D2RE00469K] |
| 6. Mengyuan Jin, Sheng Cheng, Zhuo Yang, Yutong Luo, Yanhui Guo. (2022) A novel high-voltage solid electrolyte of Na3B24H23 for 4 V all-solid-state sodium battery. CHEMICAL ENGINEERING JOURNAL, [PMID:] [10.1016/j.cej.2022.140904] |
| 7. Tianliang Lu, Xianfeng You, Yanlong Zong, Yongming Xu, Xiaomei Yang, Lipeng Zhou. (2022) Production of γ-valerolactone from ethyl levulinate over hydrothermally synthesized Sn-Beta under mild conditions. FUEL, [PMID:] [10.1016/j.fuel.2022.126262] |
| 8. Jianhui Jia, Jian-Bo Chen, Jianglong Du, Cheng Lian, Silong Xu, Honglai Liu, Shichun Li, Yu Liu. (2022) Self-assembled core–shell clusters in deep eutectic solvents based on tetra-n-alkylammonium cations for high dissolution of strongly hydrogen-bonded small molecules. JOURNAL OF COLLOID AND INTERFACE SCIENCE, [PMID:35932679] [10.1016/j.jcis.2022.07.140] |
| 9. Zhekun Chen, Weitong Pan, Dingsong Yao, Ming Gao, Yunfei Gao, Xueli Chen, Jaroslaw Krzywanski, Fuchen Wang. (2022) Crack evolution during the film drying process of fuel cell microporous layer ink. COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, [PMID:] [10.1016/j.colsurfa.2022.129283] |
| 10. Shuang Wang, Lipeng Zhou, Beibei Gao, Yunlai Su, Xiaomei Yang. (2022) Synthesis of Sn-Beta by hydrothermal method: The role of seeds. MICROPOROUS AND MESOPOROUS MATERIALS, [PMID:] [10.1016/j.micromeso.2022.111812] |
| 11. Muhammad Waqas Ishaq, Raziq Nawaz, Abdul Jalil, Muhammad Ali Hashmi, Tao Zheng, Lianwei Li. (2021) Ligand Exchange Reaction in [Co4O4]-Cobalt Cubane: A Versatile Strategy Towards the Preparation of Cobalt Cubane-based Functional Small Molecules and Polymeric Materials. JOURNAL OF MOLECULAR STRUCTURE, [PMID:] [10.1016/j.molstruc.2021.130216] |
| 12. Xiaomei Yang, Liuyong Wang, Tianliang Lu, Beibei Gao, Yunlai Su, Lipeng Zhou. (2020) Seed-assisted hydrothermal synthesis of Sn-Beta for conversion of glucose to methyl lactate: effects of the H2O amount in the gel and crystallization time. Catalysis Science & Technology, 10 (24): (8437-8444). [PMID:] [10.1039/D0CY01625J] |
| 13. Lu Zhang, Xiaoyu Liu, Jin Qiu, Xin Yao, Peiyuan Zhou, Mengqi Li. (2014) Preparation and Characterization of Broad-Spectrum Artificial Antibody for OPPs Based on Dummy Template Imprinting Technique. INTERNATIONAL JOURNAL OF POLYMER ANALYSIS AND CHARACTERIZATION, [PMID:] [10.1080/1023666X.2014.932191] |
| 14. Junwei Yang, Xianzhen Dong, Wenying Wei, Kun Liu, Xiaopei Wu, Honglian Dai. (2024) An injectable hydrogel dressing for controlled release of hydrogen sulfide pleiotropically mediates the wound microenvironment. Journal of Materials Chemistry B, [PMID:38716615] [10.1039/D4TB00411F] |
| 15. Jian-Jun Zhong, Lingling Zhao, Yuanxin Guo, Zhanming Li, Hua Ye, Huanan Guan, Zhiqiang Xing, Weiqing Wang. (2024) Cation-exchange/hydrophilic interaction mixed-mode liquid chromatographic method for analyzing the trigonelline class of bioactives in coffee beans. JOURNAL OF FOOD COMPOSITION AND ANALYSIS, [PMID:] [10.1016/j.jfca.2024.106011] |
| 16. Jian Gong, Aijing Hao, Wenlu Liu, Ensheng Zhan, Wenjie Shen. (2025) Efficient Construction of Framework Sn Sites over SnBeta Nanocrystals for Selective Oxidation. Journal of Physical Chemistry C, [PMID:] [10.1021/acs.jpcc.5c01570] |
| 17. Kai Yan, Zhihao Yu, Yingqing Li, Mengyan Guo, Yuanyu Wang, Xuebin Lu. (2025) Thermal Switching of Brønsted Acid Sites in Defective UiO-66 Governs the Activity of Fructose Dehydration to 5-Hydroxymethylfurfural. Catalysis Science & Technology, [PMID:] [10.1039/D5CY01326G] |
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