Benzene-d6 - ≥99.5 atom% D , CAS No.1076-43-3

CAS: 1076-43-3 Cat. No.: B100912 分子式: C₆D₆ 分子量: 84.15 Beilstein Registry Number: 1905426 EC番号: 214-061-8

グレード＆純度 ≥99.5 atom% D

Synonyms

Hexadeuterobenzene

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

概要

Benzene-d6 (C6D6) is a deuterated derivative of benzene. It is a standard purity solvent for NMR (Nuclear Magnetic Resonance) analyses. Its Soret coefficient S(T) has been measured by the transient holographic grating technique. Its first resonance Raman spectrum and infrared absorption intensities (in the range of 5000-450cm-1) have been reported. Benzene-d6 participates in the synthesis of isotopically labeled samples.
A deuterium labeled benzene compound.

Product Application

Benzene-d6 may be used as a deuterated solvent for the 1H NMR studies of μ-methylene-bis(η5-cyclopentadienylcarbonylcobalt), a bridging methylene complex.

仕様

同義語

Hexadeuterobenzene

仕様と純度

≥99.5 atom% D

保管条件

Protected from light,Room temperature,Argon charged

入荷

Normal

純度

≥99.5 atom% D

名前と識別子

パブケム・シド

508813890

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/508813890

カノニカル・スマイル

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

異性体SMILES

[2H]C1=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H]

WGKドイツ

3

代替CAS番号

71-43-2（Unlabeled）

UN番号

1114

包装グループ

II

分子量

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
    • 分類 Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: Miscible with most organic solvents.
• 感度: Moisture sensitive.Light sensitive
• 屈折率: 1.497
• 引火点（°F）: 53.6℉
• 引火点（°C）: -11℃
• 沸点（°C）: 79.1°C
• 融点（°C）: 6.8°C
• 分子量: 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