2,6-Dinitrotoluene-α,α,α-d₃ - ≥98 atom% D,≥98% , CAS No.93951-90-7

CAS: 93951-90-7 Cat. No.: D472064 Peso molecular: 185.15 Número EC: 693-768-7

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

2,6-Dinitrotoluene-(methyl-d3) | 2,6-Dinitrotoluene- alpha , alpha , alpha -d3 | DTXSID80584151 | 2,6-Dinitrotoluene-alpha,alpha,alpha-d3 | 2,6-Dinitrotoluene-alpha,alpha,alpha-d3, 98 atom % D | 1,3-dinitro-2-(trideuteriomethyl)benzene | 2-(~2~H_3_)Methyl

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

2, 6-Dinitrotoluene-(methyl-d3) | 2, 6-Dinitrotoluene- alpha , alpha , alpha -d3 | DTXSID80584151 | 2, 6-Dinitrotoluene-alpha, alpha, alpha-d3 | 2, 6-Dinitrotoluene-alpha, alpha, alpha-d3, 98 atom % D | 1, 3-dinitro-2-(trideuteriomethyl)benzene | 2-(~2~H_3_)Methyl

Especificaciones y pureza

≥98 atom% D, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98 atom% D, ≥98%

Nombres e identificadores

• Pubchem Sid: 504768244
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768244
• Sonrisas canónicas: CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 1,3-dinitro-2-(trideuteriomethyl)benzene
• InChIKey: XTRDKALNCIHHNI-FIBGUPNXSA-N
• INCHI: 1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3/i1D3
• Isómeros SMILES: [2H]C([2H])([2H])C1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-]
• Número ONU: 3454
• Peso molecular: 185.15
• Reaxy-Rn: 2052046
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2052046&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Nitrotoluenes
          • Level6 Dinitrotoluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Nitrotoluenes
• Direct Parent: Dinitrotoluenes
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitrotoluene - Nitrobenzene - Nitroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups.
• 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 inflamación (°F): Not applicable
• Punto de inflamación (°C): Not applicable
• Punto de fusión (°C): 56-61℃ (lit.)
• Peso molecular: 185.150 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 185.052 Da
• Monoisotopic Mass: 185.052 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 198.000
• 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