Methyl 3,4-dinitrobenzoate , CAS No.22907-68-2

CAS: 22907-68-2 Cat. No.: M1266765 Molecular Weight: 226.15 EC Number: 805-118-3 PubChem CID: 15723970

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: methyl 3,4-dinitrobenzoate
• InChIKey: OPAONOUHSWKDJD-UHFFFAOYSA-N
• INCHI: 1S/C8H6N2O6/c1-16-8(11)5-2-3-6(9(12)13)7(4-5)10(14)15/h2-4H,1H3
• Isomeric SMILES: COC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
• PubChem CID: 15723970
• Molecular Weight: 226.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: 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: Nitrobenzoate - Benzoate ester - Nitrobenzene - Nitroaromatic compound - Benzoyl - Methyl ester - 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 - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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

Chemical and Physical Properties

• Melt Point(°C): 88-90
• Molecular Weight: 226.140 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 226.023 Da
• Monoisotopic Mass: 226.023 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 307.000
• 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