Toluene-d₈ - ≥99.94 atom% D , CAS No.2037-26-5

CAS: 2037-26-5 Cat. No.: T102275 Summenformel: C₆D₅CD₃ Molekulargewicht: 100.19 Beilstein Registry Number: 1909300 EG-Nummer: 218-009-5

Synonyms

MFCD00044638 | OCTADEUTEROTOLUENE | Perdeuteriotoluene | CHEBI:193048 | C6D5CD3 | Benzene-d5, methyl-d3- | EINECS 218-009-5 | Toluene-d8, anhydrous, 99.6 atom % D | (S)-(-)-Tetrahydroberberine | 1-(methyl-d3)benzene-2,3,4,5,6-d5 | Toluene D8 2000 microg/m

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyme

MFCD00044638 | OCTADEUTEROTOLUENE | Perdeuteriotoluene | CHEBI:193048 | C6D5CD3 | Benzene-d5, methyl-d3- | EINECS 218-009-5 | Toluene-d8, anhydrous, 99.6 atom % D | (S)-(-)-Tetrahydroberberine | 1-(methyl-d3)benzene-2,3,4,5,6-d5 | Toluene D8 2000 microg/m

Spezifikationen & Reinheit

≥99.94 atom% D

Storage

Argon charged,Room temperature

Verschickt in

Normal

Namen und Kennungen

• Pubchem Sid: 508813884
• Kanonisches Lächeln: CC1=CC=CC=C1
• IUPAC Name: 1,2,3,4,5-pentadeuterio-6-(trideuteriomethyl)benzene
• InChIKey: YXFVVABEGXRONW-JGUCLWPXSA-N
• INCHI: 1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3/i1D3,2D,3D,4D,5D,6D
• Isomere SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])C([2H])([2H])[2H])[2H])[2H]
• WGK Deutschland: 2
• Alternative CAS-Nummer: 108-88-3（Unlabeled）
• UN-Nummer: 1294
• Molekulargewicht: 100.19
• Beilstein: 1909300
• Reaxy-Rn: 635760
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635760&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Aromatic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in water.0.5 g/L (20°C)
• Empfindlichkeit: Hygroscopic
• Brechungsindex: 1.494
• Flammpunkt (°F): 39.2 °F
• Flammpunkt (°C): 4 °C
• Siedepunkt (°C): 110°C
• Schmelzpunkt (°C): -93°C
• Molekulargewicht: 100.190 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 100.113 Da
• Monoisotopic Mass: 100.113 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 42.000
• Isotope Atom Count: 8
• 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

Referenzen

1. Jin Wang, Haiyu Zhang, Yanqi Sun, Chengming Zhang, Guozhi Tan, Bin Yi, Yuping Wu, Guanghui Kong, Xiong Wen, Jianhua Chen, Yiqin Wu, Jun Tang, Gaokun Zhao.  (2023)  Study on Cut Tobacco Drying Process Based on HS-GC/MS: Principal Component Analysis, Similarity Analysis, Drying Conditions, and Drying Mechanism.  Journal of Chemistry,      [PMID:] [10.1155/2023/5772916]

2. Ying Zhang, Xiu Chen, Linzhou Zhang, Quan Shi, Suoqi Zhao, Chunming Xu.  (2020)  Specification of the nitrogen functional group in a hydrotreated petroleum molecule using hydrogen/deuterium exchange electrospray ionization high-resolution mass spectrometry.  ANALYST,  145  (13): (4442-4451).  [PMID:32529999] [10.1039/D0AN00772B]

3. Xiao Ma, Chongying Xu, Zhibiao Mao, Peiyu Ji, Chenggang Jin, Dongsheng Xu, Yuqiang Ding.  (2019)  Synthesis, characterization, and thermal properties of novel silicon 1,1,3,3-tetramethylguanidinate derivatives and use as single-source chemical vapor deposition precursors.  APPLIED ORGANOMETALLIC CHEMISTRY,  34  (2): (e5349).  [PMID:] [10.1002/aoc.5349]

4. Naifan Dong, Jintang Duan, Cailiang Zhang, Xueping Gu, Lianfang Feng, Liu Liu.  (2025)  Cyclo-linear synthesis of amino silicone oil and study on the catalytic polymerization mechanism of phosphazene base.  POLYMER,      [PMID:] [10.1016/j.polymer.2025.128163]

5. He Shuai, Lin Weixi, Yu De, Shi Junwei, Yin Zhen, Sun Changjiu, Liu Haoliang, Zhang Chen, Yuan Jianyu, Bai Sai, Xiao Shumin, Long Guankui, Yuan Mingjian, Jiang Yuanzhi, Chen Yimu, Song Qinghai.  (2025)  Perovskite spin light-emitting diodes with simultaneously high electroluminescence dissymmetry and high external quantum efficiency.  Nature Communications,  16  (1): (1-10).  [PMID:40038280] [10.1038/s41467-025-57472-8]

6. Fange Kong, Ying Zhang, Yilin Liu, Yahe Zhang, Quan Shi, Linzhou Zhang.  (2025)  Structural speciation of Oxygen-Containing compounds in fossil fuels using Hydrogen/Deuterium exchange ESI High-Resolution mass spectrometry.  FUEL,      [PMID:] [10.1016/j.fuel.2025.134888]

7. Runyu Qi, Ling Lei, Qianhui Zhao, Anzhu Wei, Yuanfeng Wang, Fange Kong, Yahe Zhang, Linzhou Zhang, Liang Zhao, Chunming Xu, Quan Shi.  (2025)  Molecular Characterization of Oxygen-Containing Compounds in Aged Lubricant Base Oils.  ACS Omega,      [PMID:41078818] [10.1021/acsomega.5c07547]

8. Haochen Liu, Arsenii S. Portniagin, Bing Tang, Kunnathodi Vighnesh, Yun Li, Ye Wu, Daniil A. Rusanov, Lingyi Ke, Yunfan Wang, Ding Zhu, Desui Chen, Kwok-Chung Law, Maria V. Babak, Elena Ushakova, Andrey L. Rogach.  (2025)  Helical Perovskite Nanowires with Strong Circularly Polarized Luminescence Self-Assembled from Red-Emitting CsPbI3 Quantum Dots Following Chiral Ligand Exchange.  ACS Nano,      [PMID:40309892] [10.1021/acsnano.5c03149]