Acetonitrile-d3 - ≥99.8 atom% D, contains 0.03 % (v/v) TMS , CAS No.2206-26-0

CAS: 2206-26-0 Cat. No.: A100970 Molecular Weight: 44.07 Beilstein Registry Number: 1740230 EC Number: 218-616-5
AVAILABLE TO ORDER
GRADE & PURITY ≥99.8 atom% D contains 0.03 % (v/v) TMS
Synonyms
EINECS 218-616-5 | D88498 | Acetonitrile-d3, 99.8 atom % D | 2-((Hydroxyimino)methyl)-1-methylpyridin-1-ium iodide | Acetonitrile-d3, '100%', 99.96 atom % D | J-506713 | Acetonitrile-d3, >=99.8 atom % D | AKOS015904206 | Acetonitrile-d3, 99.8 atom % D, co
Storage
Room temperature,Argon charged,Desiccated,Cool
Shipped In
Normal
 ·  off list, applied to all prices below.
Size
Status
Price
Qty
5g
A100970-5g
2
$79.90
10×0.6ml
A100970-10×0.6ml
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$89.90
10g
A100970-10g
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$119.90
25g
A100970-25g
2
$259.90
Enter a quantity for the sizes you want to add.
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Why this grade

≥99.8 atom% D, contains 0.03 % (v/v) TMS for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature,Argon charged,Desiccated,Cool Ships Normal Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 17 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

Acetonitrile-d3 (CD3CN), an organo deutero compound, is an α-deuterated alkyl nitrile. Its synthesis from acetonitrile by base-catalyzed exchange with deuterium oxide has been reported. Its molecular rotational friction coefficient has been determined by measuring 2H and 14N nuclear magnetic resonance spin–lattice relaxation times. Its orientational dynamics in nanoporous glasses has been studied using optical Kerr effect spectroscopy.

Acetonitrile-d3 was used as a solvent to record Raman spectrum.
It may be used as:
IR and NMR solvent.
Probe for zeolite acidity.
Cartridge eluent in HPLC- SPE (solid-phase extraction)-NMR technique.

Specifications

Synonyms
EINECS 218-616-5 | D88498 | Acetonitrile-d3, 99.8 atom % D | 2-((Hydroxyimino)methyl)-1-methylpyridin-1-ium iodide | Acetonitrile-d3, '100%', 99.96 atom % D | J-506713 | Acetonitrile-d3, >=99.8 atom % D | AKOS015904206 | Acetonitrile-d3, 99.8 atom % D, co
Specifications & Purity
≥99.8 atom% D, contains 0.03 % (v/v) TMS
Storage
Room temperature, Argon charged, Desiccated, Cool
Shipped In
Normal
Purity
≥99.8 atom% D
Names and Identifiers
Canonical SmilesCC#N
IUPAC Name2,2,2-trideuterioacetonitrile
InChIKeyWEVYAHXRMPXWCK-FIBGUPNXSA-N
INCHI1S/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

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganic nitrogen compounds
ClassOrganonitrogen compounds
SubclassOrganic cyanides
Intermediate Tree Nodes Not available
Direct ParentNitriles
Alternative Parents Organopnictogen compounds  Hydrocarbon derivatives  
Molecular FrameworkAliphatic acyclic compounds
Substituents Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
DescriptionThis 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
3D Structure
Interactive Chemical Structure Model





Certificates(CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

19 results found

Lot NumberCertificate TypeDateItem
C2617368Certificate of AnalysisMar 12, 2026 A100970
H2217098Certificate of AnalysisFeb 04, 2026 A100970
H2217100Certificate of AnalysisFeb 04, 2026 A100970
A2409121Certificate of AnalysisSep 22, 2025 A100970
K2327067Certificate of AnalysisAug 14, 2025 A100970
E2316187Certificate of AnalysisFeb 07, 2025 A100970
B2318716Certificate of AnalysisNov 15, 2024 A100970
H2217234Certificate of AnalysisMay 11, 2024 A100970
L2409084Certificate of AnalysisNov 22, 2023 A100970
L2417183Certificate of AnalysisNov 20, 2023 A100970
J2120094Certificate of AnalysisJul 11, 2023 A100970
J2120093Certificate of AnalysisJul 11, 2023 A100970
E2323911Certificate of AnalysisMay 08, 2023 A100970
E23231334Certificate of AnalysisMay 08, 2023 A100970
E2316189Certificate of AnalysisMay 08, 2023 A100970
E2316188Certificate of AnalysisMay 08, 2023 A100970
B2318668Certificate of AnalysisJan 11, 2023 A100970
H2217167Certificate of AnalysisJun 17, 2022 A100970
E2025064Certificate of AnalysisApr 13, 2022 A100970

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Chemical and Physical Properties
SensitivityHygroscopic
Refractive Index1.341 (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 Weight44.070 g/mol
XLogP30.000
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass44.0454 Da
Monoisotopic Mass44.0454 Da
Topological Polar Surface Area23.800 Ų
Heavy Atom Count3
Formal Charge0
Complexity29.300
Isotope Atom Count3
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Documents & Articles
Citations of This Product
References
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,  (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]
Solution Calculators
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