Toluene-d₈ - ≥99 atom% D, contains 0.03 % (v/v) TMS , CAS No.2037-26-5

CAS: 2037-26-5 Cat. No.: T432290 Summenformel: C₆D₅CD₃ Molekulargewicht: 100.19 Beilstein Registry Number: 1909300 EG-Nummer: 218-009-5

GRADE & PURITY ≥99 atom% D, contains 0.03 % (v/v) TMS

Synonyms

MFCD00044638 | OCTADEUTEROTOLUENE | Perdeuteriotoluene | CHEBI:193048 | C6D5CD3 | Benzene-d5, methyl-d3- | EINECS 218-009-5 | Toluene-d8, anhydrous, 99.6 atom % D | (S)-(-)-Tetrahydroberberine | 1-(methyl-d3)benzene-2,3,4,5,6-d5 | Toluene D8 2000 microg/m

Storage

Room temperature

Übersicht

Toluene-d8 is a non polar, aromatic solvent. Toluene-d 8 is a deuterated NMR solvent containing 0.03% (v/v) TMS (tetramethylsilane). It is useful in NMR-based research and analyses. Its spin–lattice relaxation time ( T 1 ), viscosity and density have been measured over -35 to 200°C range. The temperature dependent chemical shifts in the proton NMR spectra of α,β-unsaturated ketones in toluene-d 8 has been studied.

Specifications

Synonyme

MFCD00044638 | OCTADEUTEROTOLUENE | Perdeuteriotoluene | CHEBI:193048 | C6D5CD3 | Benzene-d5, methyl-d3- | EINECS 218-009-5 | Toluene-d8, anhydrous, 99.6 atom % D | (S)-(-)-Tetrahydroberberine | 1-(methyl-d3)benzene-2,3,4,5,6-d5 | Toluene D8 2000 microg/m

Spezifikationen & Reinheit

≥99 atom% D, contains 0.03 % (v/v) TMS

Storage

Room temperature

Reinheit

≥99 atom% D

Namen und Kennungen

Kanonisches Lächeln

CC1=CC=CC=C1

IUPAC Name

1,2,3,4,5-pentadeuterio-6-(trideuteriomethyl)benzene

InChIKey

YXFVVABEGXRONW-JGUCLWPXSA-N

INCHI

1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3/i1D3,2D,3D,4D,5D,6D

Isomere SMILES

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

WGK Deutschland

2

Alternative CAS-Nummer

108-88-3（Unlabeled）

UN-Nummer

1294

Molekulargewicht

100.19

Beilstein

1909300

Reaxy-Rn

635760

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635760&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Aromatic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group.
• 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

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.494
• Flammpunkt (°F): 39.2 °F
• Flammpunkt (°C): 4 °C
• Siedepunkt (°C): 110°C
• Schmelzpunkt (°C): -93°C
• Molekulargewicht: 100.190 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 100.113 Da
• Monoisotopic Mass: 100.113 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 42.000
• Isotope Atom Count: 8
• 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