Toluene-d₈ - ≥99 atom% D, contains 1 % (v/v) TMS , CAS No.2037-26-5

CAS: 2037-26-5 Cat. No.: T432291 Formula: C₆D₅CD₃ Peso molecolare: 100.19 Beilstein Registry Number: 1909300 Numero EC: 218-009-5

GRADE & PURITY ≥99 atom% D, contains 1 % (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

Specifications

Sinonimi

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

Specifiche e purezza

≥99 atom% D, contains 1 % (v/v) TMS

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥99 atom% D

Nomi e identificatori

• Sorrisi canonici: 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
• Isomeri SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])C([2H])([2H])[2H])[2H])[2H]
• WGK Germania: 2
• CAS alternativo: 108-88-3（Unlabeled）
• Numero UN: 1294
• Peso molecolare: 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
    • Classe Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Indice di rifrazione: 1.494
• Punto di infiammabilità (°F): 39.2 °F
• Punto di infiammabilità (°C): 4 °C
• Punto di ebollizione (°C): 110°C
• Punto di fusione (°C): -93°C
• Peso molecolare: 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