Toluene-α, α, α-d₃ - ≥99 atom% D , CAS No.1124-18-1

CAS: 1124-18-1 Cat. No.: T474119 Fórmula: C₇H₅D₃ Peso molecular: 95.16 Número EC: 664-088-8

GRADE & PURITY ≥99 atom% D

Synonyms

C6H5CD3 | Toluene-d3 | trideuterotoluol | trideuteriomethylbenzene | J-002770 | Benzene, methyl-d3- | Methyl-d3-benzene | YXFVVABEGXRONW-FIBGUPNXSA-N | Benzene, trideureromethyl- | Toluene- alpha , alpha , alpha -d3 | Toluene(methyl-d3) | Toluene-alpha, a

Storage

Room temperature

Specifications

Sinónimos

C6H5CD3 | Toluene-d3 | trideuterotoluol | trideuteriomethylbenzene | J-002770 | Benzene, methyl-d3- | Methyl-d3-benzene | YXFVVABEGXRONW-FIBGUPNXSA-N | Benzene, trideureromethyl- | Toluene- alpha , alpha , alpha -d3 | Toluene(methyl-d3) | Toluene-alpha, a

Especificaciones y pureza

≥99 atom% D

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥99 atom% D

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=CC=C1
• IUPAC Name: trideuteriomethylbenzene
• InChIKey: YXFVVABEGXRONW-FIBGUPNXSA-N
• INCHI: 1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3/i1D3
• Isómeros SMILES: [2H]C([2H])([2H])C1=CC=CC=C1
• Número ONU: 1294
• Grupo de embalaje: II
• Peso molecular: 95.16
• 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
    • Clase Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Punto de ebullición (°C): 110° C (lit.)
• Punto de fusión (°C): -93° C (lit.)
• Peso molecular: 95.160 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 95.0814 Da
• Monoisotopic Mass: 95.0814 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 42.000
• Isotope Atom Count: 3
• 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