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

CAS: 1076-43-3 Cat. No.: B100913 Formule: C₆D₆ Poids moléculaire: 84.15 Beilstein Registry Number: 1905426 Numéro CE: 214-061-8

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

Synonyms

Hexadeuterobenzene | Perdeuterobenzene | Benzene D6

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Vue d’ensemble

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

Synonymes

Hexadeuterobenzene | Perdeuterobenzene | Benzene D6

Spécifications et pureté

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

Conditions de stockage de stockage

Protected from light,Room temperature,Argon charged

Expédié en

Normal

Pureté

≥99.6 atom% D

Noms et identifiants

Pubchem Sid

504754633

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754633

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；Light 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