Ethyl 5-chlorosalicylate , CAS No.15196-83-5

CAS: 15196-83-5 Cat. No.: E1056869 Fórmula: C₉H₉ClO₃ Peso molecular: 200.62 PubChem CID: 306053

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

• Sorrisos canónicos: CCOC(=O)C1=C(C=CC(=C1)Cl)O
• IUPAC Name: ethyl 5-chloro-2-hydroxybenzoate
• InChIKey: ATMSMRINTOGATK-UHFFFAOYSA-N
• INCHI: 1S/C9H9ClO3/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5,11H,2H2,1H3
• SMILES isoméricas: CCOC(=O)C1=C(C=CC(=C1)Cl)O
• PubChem CID: 306053
• Peso molecular: 200.62

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 o-Hydroxybenzoic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters
• Direct Parent: o-Hydroxybenzoic acid esters
• Alternative Parents: Salicylic acid and derivatives 3-halobenzoic acids and derivatives P-chlorophenols Benzoyl derivatives Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Vinylogous acids Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-hydroxybenzoic acid ester - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Salicylic acid or derivatives - Benzoyl - 4-chlorophenol - 4-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Phenol - Halobenzene - Aryl chloride - Aryl halide - Vinylogous acid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group.
• 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: 200.620 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 200.024 Da
• Monoisotopic Mass: 200.024 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 184.000
• 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