3-(2,4-Dinitrophenylamino)propyltriethoxysilane , CAS No.71783-41-0

CAS: 71783-41-0 Cat. No.: D991852 Peso molecular: 387.464 Número EC: 696-061-1 PubChem CID: 11463352

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCO[Si](CCCNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])(OCC)OCC
• IUPAC Name: 2,4-dinitro-N-(3-triethoxysilylpropyl)aniline
• InChIKey: PKFHRDQMVBGXGO-UHFFFAOYSA-N
• INCHI: 1S/C15H25N3O7Si/c1-4-23-26(24-5-2,25-6-3)11-7-10-16-14-9-8-13(17(19)20)12-15(14)18(21)22/h8-9,12,16H,4-7,10-11H2,1-3H3
• Isómeros SMILES: CCO[Si](CCCNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])(OCC)OCC
• PubChem CID: 11463352
• Peso molecular: 387.464

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dinitroanilines
• Alternative Parents: Nitrobenzenes Trialkoxysilanes Phenylalkylamines Nitroaromatic compounds Secondary alkylarylamines Silyl ethers Propargyl-type 1,3-dipolar organic compounds Organoheterosilanes Organic oxoazanium compounds Organic metalloid salts Organopnictogen compounds Organooxygen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitroaniline - Nitrobenzene - Nitroaromatic compound - Trialkoxysilane - Phenylalkylamine - Secondary aliphatic/aromatic amine - Alkoxysilane - C-nitro compound - Silyl ether - Organic nitro compound - Organic oxoazanium - Secondary amine - Organoheterosilane - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic metalloid salt - Organic oxide - Organic nitrogen compound - Organosilicon compound - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - Organic zwitterion - Organic oxygen compound - Organic metalloid moeity - Amine - Organic salt - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro 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 fusión (°C): 28°
• Peso molecular: 387.460 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 11
• Exact Mass: 387.146 Da
• Monoisotopic Mass: 387.146 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 427.000
• Isotope Atom Count: 0
• 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

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