Ethyl 2-(2,4-difluoro-5-nitrophenoxy)acetate , CAS No.179011-36-0

CAS: 179011-36-0 Cat. No.: E998117 Molecular Weight: 261.18 PubChem CID: 18695403

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)COC1=C(C=C(C(=C1)[N+](=O)[O-])F)F
• IUPAC Name: ethyl 2-(2,4-difluoro-5-nitrophenoxy)acetate
• InChIKey: UOVQPWRQZSZGDV-UHFFFAOYSA-N
• INCHI: 1S/C10H9F2NO5/c1-2-17-10(14)5-18-9-4-8(13(15)16)6(11)3-7(9)12/h3-4H,2,5H2,1H3
• Isomeric SMILES: CCOC(=O)COC1=C(C=C(C(=C1)[N+](=O)[O-])F)F
• PubChem CID: 18695403
• Molecular Weight: 261.18

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 Phenoxy compounds Phenol ethers Nitroaromatic compounds Alkyl aryl ethers Fluorobenzenes Aryl fluorides Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organic salts Carbonyl compounds Organofluorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Phenoxyacetate - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Alkyl aryl ether - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Ether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Carbonyl group - Organic oxide - 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: 261.180 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 261.045 Da
• Monoisotopic Mass: 261.045 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 309.000
• 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