Ethyl (2,6-dimethyl-4-nitrophenoxy)acetate , CAS No.192725-59-0

CAS: 192725-59-0 Cat. No.: E1016269 PubChem CID: 5305362

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)COC1=C(C=C(C=C1C)[N+](=O)[O-])C
• IUPAC Name: ethyl 2-(2,6-dimethyl-4-nitrophenoxy)acetate
• InChIKey: KBWRNQSLTNHOIF-UHFFFAOYSA-N
• INCHI: 1S/C12H15NO5/c1-4-17-11(14)7-18-12-8(2)5-10(13(15)16)6-9(12)3/h5-6H,4,7H2,1-3H3
• Isomeric SMILES: CCOC(=O)COC1=C(C=C(C=C1C)[N+](=O)[O-])C
• PubChem CID: 5305362

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 Nitrotoluenes m-Xylenes Phenoxy compounds Phenol ethers Nitroaromatic compounds Alkyl aryl ethers Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organic salts Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Phenoxyacetate - Nitrobenzene - Nitrotoluene - Phenoxy compound - Nitroaromatic compound - Phenol ether - M-xylene - Xylene - Alkyl aryl ether - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic oxoazanium - Carbonyl group - Organic salt - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - 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: 253.250 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 253.095 Da
• Monoisotopic Mass: 253.095 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 289.000
• 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