Methyl 2-Methyl-3,5-dinitrobenzoate - ≥97% , CAS No.52090-24-1

CAS: 52090-24-1 Cat. No.: D303879 Summenformel: C₉H₈N₂O₆ Molekulargewicht: 240.17 EG-Nummer: 684-400-6

GRADE & PURITY ≥97%

Synonyms

2-methyl-3,5-dinitrobenzoic acid methyl ester | 2-Methyl-3,5-dinitro-benzoic acid methyl ester | A828918 | ISOMVMHVOAAAJX-UHFFFAOYSA-N | DTXSID80395603 | AKOS005449057 | AB05003 | methyl 2-methyl-3,5-dinitrobenzoate | methyl 2-methyl-3,5-dinitro-benzoate

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyme

2-methyl-3,5-dinitrobenzoic acid methyl ester | 2-Methyl-3,5-dinitro-benzoic acid methyl ester | A828918 | ISOMVMHVOAAAJX-UHFFFAOYSA-N | DTXSID80395603 | AKOS005449057 | AB05003 | methyl 2-methyl-3,5-dinitrobenzoate | methyl 2-methyl-3,5-dinitro-benzoate

Spezifikationen & Reinheit

≥97%

Storage

Room temperature,Desiccated

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 488194533
• Kanonisches Lächeln: CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)OC
• IUPAC Name: methyl 2-methyl-3,5-dinitrobenzoate
• InChIKey: ISOMVMHVOAAAJX-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O6/c1-5-7(9(12)17-2)3-6(10(13)14)4-8(5)11(15)16/h3-4H,1-2H3
• Isomere SMILES: CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)OC
• Molekulargewicht: 240.17
• Reaxy-Rn: 2220096
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2220096&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Toluenes
        • Ebene5 Nitrotoluenes
          • Ebene6 Dinitrotoluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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 Methyl 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 - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organonitrogen compound - Organooxygen compound - Organic cation - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 240.170 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 240.038 Da
• Monoisotopic Mass: 240.038 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 333.000
• 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