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

CAS: 1076-43-3 Cat. No.: B100912 Fórmula: C₆D₆ Peso molecular: 84.15 Beilstein Registry Number: 1905426 Número CE: 214-061-8

GRADE & PURITY ≥99.5 atom% D

Synonyms

Hexadeuterobenzene

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Visão geral

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.

Specifications

Sinónimos

Hexadeuterobenzene

Especificações e pureza

≥99.5 atom% D

Condições de armazenamento de armazenamento

Protected from light,Room temperature,Argon charged

Enviado em

Normal

Pureza

≥99.5 atom% D

Nomes e identificadores

Pubchem Sid

508813890

Pubchem Sid Url

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

Sorrisos canónicos

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

SMILES isoméricas

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

WGK Alemanha

3

CAS alternativo

71-43-2（Unlabeled）

Número UN

1114

Grupo de embalagem

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
    • 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
• Descrição: 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

Propriedades químicas e físicas

• Solubilidade: Miscible with most organic solvents.
• Sensibilidade: Moisture sensitive.Light sensitive
• Índice de refração: 1.497
• Ponto de inflamação (°F): 53.6℉
• Ponto de inflamação (°C): -11℃
• Ponto de ebulição (°C): 79.1°C
• Ponto de fusão (°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