Methyl (2-methoxy-4-nitrophenoxy)acetate , CAS No.131531-87-8

CAS: 131531-87-8 Cat. No.: M995762 PubChem CID: 5305702

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)[N+](=O)[O-])OCC(=O)OC
• IUPAC Name: methyl 2-(2-methoxy-4-nitrophenoxy)acetate
• InChIKey: RDRFKTRWDRDOKA-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO6/c1-15-9-5-7(11(13)14)3-4-8(9)17-6-10(12)16-2/h3-5H,6H2,1-2H3
• Isomeric SMILES: COC1=C(C=CC(=C1)[N+](=O)[O-])OCC(=O)OC
• PubChem CID: 5305702

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Nitrophenyl ethers Methoxyanilines Anisoles Methoxybenzenes Nitroaromatic compounds Phenoxy compounds Alkyl aryl ethers Methyl esters Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic salts Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Phenoxyacetate - Nitrobenzene - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Ether - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic oxide - Organic salt - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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: 241.200 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 241.059 Da
• Monoisotopic Mass: 241.059 Da
• Topological Polar Surface Area: 90.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 276.000
• 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