Dimethyl 2-Nitroisophthalate - ≥97% , CAS No.57052-99-0

CAS: 57052-99-0 Cat. No.: D691892 Molecular Weight: 239.18 PubChem CID: 12217542

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C(C(=CC=C1)C(=O)OC)[N+](=O)[O-]
• IUPAC Name: dimethyl 2-nitrobenzene-1,3-dicarboxylate
• InChIKey: UZMFVOACDBUXRK-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO6/c1-16-9(12)6-4-3-5-7(10(13)17-2)8(6)11(14)15/h3-5H,1-2H3
• Isomeric SMILES: COC(=O)C1=C(C(=CC=C1)C(=O)OC)[N+](=O)[O-]
• PubChem CID: 12217542
• Molecular Weight: 239.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 Phthalate esters
            • Level7 m-Phthalate esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives - Phthalate esters
• Direct Parent: m-Phthalate esters
• Alternative Parents: Nitrobenzoic acids and derivatives M-phthalic acid 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: Meta-phthalic acid ester - Meta_phthalic_acid - Nitrobenzoate - Benzoate ester - Nitrobenzene - Nitroaromatic compound - Benzoyl - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organic oxoazanium - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - 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
• Description: This compound belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton.
• 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

• Molecular Weight: 239.180 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 239.043 Da
• Monoisotopic Mass: 239.043 Da
• Topological Polar Surface Area: 98.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 299.000
• 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