Ethyl 2-(4-hydroxy-3-nitrophenyl)acetate , CAS No.183380-81-6

CAS: 183380-81-6 Cat. No.: E1308243 Formule: C₁₀H₁₁NO₅ Poids moléculaire: 225.2 PubChem CID: 12992885

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Specifications

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Noms et identifiants

• Sourires canoniques: CCOC(=O)CC1=CC(=C(C=C1)O)[N+](=O)[O-]
• IUPAC Name: ethyl 2-(4-hydroxy-3-nitrophenyl)acetate
• InChIKey: LUJDSSIRFZIAEZ-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO5/c1-2-16-10(13)6-7-3-4-9(12)8(5-7)11(14)15/h3-5,12H,2,6H2,1H3
• Isomères SMILES: CCOC(=O)CC1=CC(=C(C=C1)O)[N+](=O)[O-]
• PubChem CID: 12992885
• Poids moléculaire: 225.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenols
      • Subclass Nitrophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: Nitrophenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenols
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenol - Nitrobenzene - Nitroaromatic compound - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 225.200 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 225.064 Da
• Monoisotopic Mass: 225.064 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 262.000
• 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