Benzene-d6 - ≥99.96 atom% D, contains 0.03 % (v/v) TMS , CAS No.1076-43-3

CAS: 1076-43-3 Cat. No.: B100914 Formule: C₆D₆ Poids moléculaire: 84.15 Beilstein Registry Number: 1905426 Numéro CE: 214-061-8

GRADE & PURITY ≥99.96 atom% D, contains 0.03 % (v/v) TMS

Synonyms

Benzene-d6, 99.6 atom % D, contains 0.03 % (v/v) TMS | Benzene-d6, 99.6 atom % D, contains 1 % (v/v) TMS | C6D6 | DTXSID7037769 | Benzene-d6, '100%', 99.96 atom % D, contains 0.03 % (v/v) TMS | Hexadeuterobenzene | Benzene-D6 >99% | B3008 | Benzene-d6, 99

Storage

Room temperature,Argon charged

Shipped In

Normal

Vue d’ensemble

Product Describtion:

Benzene-d6 (C6D6) is deuterated benzene that contains 0.03% (v/v) TMS (tetramethylsilane). Its Soret coefficient S(T) has been measured by transient holographic grating technique.Its synthesis,13C NMR, IR and MS spectra have been reported

Product Application:
Benzene-d6 (C6D6) may be used in the following:
Synthesis of isotopically labeled samples.
As a 1H and 13C-NMR solvent.
In the internal calibration of benzene stock solution

Specifications

Synonymes

Benzene-d6, 99.6 atom % D, contains 0.03 % (v/v) TMS | Benzene-d6, 99.6 atom % D, contains 1 % (v/v) TMS | C6D6 | DTXSID7037769 | Benzene-d6, '100%', 99.96 atom % D, contains 0.03 % (v/v) TMS | Hexadeuterobenzene | Benzene-D6 >99% | B3008 | Benzene-d6, 99

Spécifications et pureté

≥99.96 atom% D, contains 0.03 % (v/v) TMS

Conditions de stockage de stockage

Room temperature,Argon charged

Expédié en

Normal

Pureté

≥99.96 atom% D

Noms et identifiants

• Pubchem Sid: 528772372
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/528772372
• Sourires canoniques: C1=CC=CC=C1
• IUPAC Name: 1,2,3,4,5,6-hexadeuteriobenzene
• InChIKey: UHOVQNZJYSORNB-MZWXYZOWSA-N
• INCHI: 1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,3D,4D,5D,6D
• Isomères SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H]
• WGK Allemagne: 3
• CAS alternatif: 71-43-2（Unlabeled）
• Numéro ONU: 1114
• Groupe d'emballage: II
• Poids moléculaire: 84.15
• Beilstein: 1905426
• Reaxy-Rn: 969212
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=969212&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Aromatic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Propriétés chimiques et physiques

• Sensibilité: Moisture sensitive.
• Indice de réfraction: 1.497
• Point d'éclair (°F): 53.6℉
• Point d'éclair (°C): -11℃
• Point d'ébullition (°C): 79.1°C
• Point de fusion (°C): 6.8°C
• Poids moléculaire: 84.150 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 84.0846 Da
• Monoisotopic Mass: 84.0846 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 15.500
• Isotope Atom Count: 6
• 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

Références

1. Ying Zhang, Jian Ye, Yinzhi Jiang, Shuqin Jiang, Wei Xiao, Dongchu Wei.  (2023)  Alkylaluminum/Urea Hybrid Cocatalysts and Their Use in Iron-Catalyzed Oligomerization of Ethylene.  Macromolecular Reaction Engineering,  17  (3): (2300013).  [PMID:] [10.1002/mren.202300013]

2. Te Xu, Zhen-Yu Niu, Jing Xu, Xin-Duo Li, Quan Luo, An Luo, Yi-Lan Huang, Xing-Tao Jiang, Ze-Hong Wu.  (2022)  Chemical analysis of selected harmful and potentially harmful constituents and in vitro toxicological evaluation of leading flavoured e-cigarette aerosols in the Chinese market.  Drug Testing and Analysis,      [PMID:35712913] [10.1002/dta.3337]

3. Lincan Yang, Hongwei Ma, Li Han, Pibo Liu, Heyu Shen, Chao Li, Yang Li.  (2018)  Sequence Features of Sequence-Controlled Polymers Synthesized by 1,1-Diphenylethylene Derivatives with Similar Reactivity during Living Anionic Polymerization.  MACROMOLECULES,      [PMID:] [10.1021/acs.macromol.8b01491]

4. Lincan Yang, Hongwei Ma, Li Han, Xinyu Hao, Pibo Liu, Heyu Shen, Yang Li.  (2017)  Synthesis of a sequence-controlled in-chain alkynyl/tertiary amino dual-functionalized terpolymer via living anionic polymerization.  Polymer Chemistry,  9  (1): (108-120).  [PMID:] [10.1039/C7PY01837A]

5. Yang Chengshuai, Wang Yan, Su Zhen, Xiong Lunyi, Wang Pingping, Lei Wen, Yan Xing, Ma Dawei, Zhao Guoping, Zhou Zhihua.  (2024)  Biosynthesis of the highly oxygenated tetracyclic core skeleton of Taxol.  Nature Communications,  15  (1): (1-13).  [PMID:38490987] [10.1038/s41467-024-46583-3]

6. Qiuyang Liu, Rulin Yang, Bingzhe Dong, Hongguang Sun, Guangqiang Xu, Qinggang Wang.  (2024)  Ultrafast and selective chemical recycling of PLA to methyl lactate by using MHMDS as simple catalysts.  POLYMER DEGRADATION AND STABILITY,      [PMID:] [10.1016/j.polymdegradstab.2024.110706]

7. Wang Jing, Yao Chuan, Su Chang.  (2025)  Significantly improved capacity retention of lithium metal batteries enabled by a 1,3,5-Trioxane electrolyte additive.  IONICS,      [PMID:] [10.1007/s11581-025-06917-7]