Ethyl 2-(2,4-dichloro-5-nitrophenoxy)acetate - ≥95% , CAS No.501008-85-1

CAS: 501008-85-1 Cat. No.: E1291328 Summenformel: C₁₀H₉Cl₂NO₅ Molekulargewicht: 294.09 PubChem CID: 302829

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

CCOC(=O)COC1=C(C=C(C(=C1)[N+](=O)[O-])Cl)Cl

IUPAC Name

ethyl 2-(2,4-dichloro-5-nitrophenoxy)acetate

InChIKey

NYQSHGYWJBFIFV-UHFFFAOYSA-N

INCHI

1S/C10H9Cl2NO5/c1-2-17-10(14)5-18-9-4-8(13(15)16)6(11)3-7(9)12/h3-4H,2,5H2,1H3

Isomere SMILES

CCOC(=O)COC1=C(C=C(C(=C1)[N+](=O)[O-])Cl)Cl

PubChem CID

302829

Molekulargewicht

294.09

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Nitrophenyl ethers Dichlorobenzenes Nitroaromatic compounds Phenol ethers Phenoxy compounds Alkyl aryl ethers Aryl chlorides Carboxylic acid esters Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Phenoxyacetate - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - 1,3-dichlorobenzene - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Organic oxoazanium - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organohalogen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 294.080 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 292.986 Da
• Monoisotopic Mass: 292.986 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