Benzene-d6 - ≥99.6 atom% D, contains 0.03 % (v/v) TMS , CAS No.1076-43-3

CAS: 1076-43-3 Cat. No.: B100913 Peso molecular: 84.15 Beilstein Registry Number: 1905426 Número EC: 214-061-8

GRADE & PURITY ≥99.6 atom% D, contains 0.03 % (v/v) TMS

Synonyms

Hexadeuterobenzene | Perdeuterobenzene | Benzene D6

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Descripción general

Benzene-d6 (C6D6) is deuterated benzene.

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

Sinónimos

Hexadeuterobenzene | Perdeuterobenzene | Benzene D6

Especificaciones y pureza

≥99.6 atom% D, contains 0.03 % (v/v) TMS

Condiciones de almacenamiento de almacenamiento

Protected from light, Argon charged, Room temperature

Enviado en

Normal

Pureza

≥99.6 atom% D

Nombres e identificadores

• Pubchem Sid: 504754633
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754633
• Sonrisas canónicas: 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
• Isómeros SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H]
• WGK Alemania: 3
• CAS alternativo: 71-43-2（Unlabeled）
• Número ONU: 1114
• Grupo de embalaje: II
• Peso molecular: 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
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive；Light sensitive
• Índice de refracción: 1.497
• Punto de inflamación (°F): 53.6℉
• Punto de inflamación (°C): -11℃
• Punto de ebullición (°C): 79.1°C
• Punto de fusión (°C): 6.8°C
• Peso molecular: 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

Referencias

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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]

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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]

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