3-(Methoxycarbonyl)-2-nitrobenzoic acid - ≥97% , CAS No.861593-27-3

CAS: 861593-27-3 Cat. No.: N731336 Molecular Weight: 225.15 PubChem CID: 24729180

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=CC(=C1[N+](=O)[O-])C(=O)O
• IUPAC Name: 3-methoxycarbonyl-2-nitrobenzoic acid
• InChIKey: NUULGBPUCNUUQD-UHFFFAOYSA-N
• INCHI: 1S/C9H7NO6/c1-16-9(13)6-4-2-3-5(8(11)12)7(6)10(14)15/h2-4H,1H3,(H,11,12)
• Isomeric SMILES: COC(=O)C1=CC=CC(=C1[N+](=O)[O-])C(=O)O
• PubChem CID: 24729180
• Molecular Weight: 225.15

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: M-phthalic acid and derivatives Nitrobenzoic acids and derivatives Benzoic acid esters Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Methyl esters Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Organic salts Hydrocarbon derivatives Organooxygen compounds Organonitrogen compounds Organic oxides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Meta-phthalic acid ester - Nitrobenzoate - Meta_phthalic_acid - Benzoate ester - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Methyl ester - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Carboxylic acid - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - 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: 225.150 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 225.027 Da
• Monoisotopic Mass: 225.027 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 310.000
• 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