Ethyl 3-methyl-2,6-dinitrobenzoate , CAS No.103041-13-0

CAS: 103041-13-0 Cat. No.: E992254 分子式: C₁₀H₁₀N₂O₆ 分子量: 254.200

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: CCOC(=O)C1=C(C=CC(=C1[N+](=O)[O-])C)[N+](=O)[O-]
• IUPAC Name: ethyl 3-methyl-2,6-dinitrobenzoate
• InChIKey: BJPLYIKOQVCSAK-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2O6/c1-3-18-10(13)8-7(11(14)15)5-4-6(2)9(8)12(16)17/h4-5H,3H2,1-2H3
• 分子量: 254.200

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Nitrotoluenes
• Direct Parent: Dinitrotoluenes
• Alternative Parents: Nitrobenzoic acids and derivatives Benzoic acid esters Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitrotoluene - Nitrobenzoate - Benzoate ester - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic salt - Organic cation - Aromatic homomonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 254.200 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 254.054 Da
• Monoisotopic Mass: 254.054 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 347.000
• 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