Ethyl (4-chloro-2-nitrophenoxy)acetate , CAS No.344443-67-0

CAS: 344443-67-0 Cat. No.: E1325536 PubChem CID: 243441

Storage

Room temperature

Shipped In

Normal

Specifications

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Nomes e identificadores

Sorrisos canónicos

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

IUPAC Name

ethyl 2-(4-chloro-2-nitrophenoxy)acetate

InChIKey

SJYJALCZSQLBEF-UHFFFAOYSA-N

INCHI

1S/C10H10ClNO5/c1-2-16-10(13)6-17-9-4-3-7(11)5-8(9)12(14)15/h3-5H,2,6H2,1H3

SMILES isoméricas

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

PubChem CID

243441

Número NSC

53216

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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 Chlorobenzenes Alkyl aryl ethers Aryl chlorides Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Phenoxyacetate - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Halobenzene - Chlorobenzene - Alkyl aryl ether - Aryl halide - Aryl chloride - Organic nitro compound - C-nitro compound - Carboxylic acid ester - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 259.640 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 259.025 Da
• Monoisotopic Mass: 259.025 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 280.000
• 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