Toluene-d₈ - ≥99.6 atom% D , CAS No.2037-26-5

CAS: 2037-26-5 Cat. No.: T102274 Formula: C₆D₅CD₃ Molecular Weight: 100.19 Beilstein Registry Number: 1909300 EC Number: 218-009-5

GRADE & PURITY ≥99.6 atom% D

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

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Overview

Toluene-d8 is a deuterated NMR solvent useful in NMR-based research and analyses. 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-d8 has been studied.

Specifications

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

Specifications & Purity

≥99.6 atom% D

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Purity

≥99.6 atom% D

Names and Identifiers

Pubchem Sid

504754875

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754875

Canonical Smiles

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

Isomeric SMILES

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

WGK Germany

2

Alternate CAS

108-88-3（Unlabeled）

UN Number

1294

Molecular Weight

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
    • Class Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in water.0.5 g/L (20°C)
• Sensitivity: Moisture sensitive；Light sensitive
• Refractive Index: 1.494
• Flash Point(°F): 39.2 °F
• Flash Point(°C): 4 °C
• Boil Point(°C): 110°C
• Melt Point(°C): -93°C
• Molecular Weight: 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