Ethyl 4-hydroxy-3-iodobenzoate - ≥97% , CAS No.15126-07-5

CAS: 15126-07-5 Cat. No.: E1070498 Fórmula: C₉H₉IO₃ Peso molecular: 292.070

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥97%

Nomes e identificadores

• Sorrisos canónicos: CCOC(=O)C1=CC(=C(C=C1)O)I
• IUPAC Name: ethyl 4-hydroxy-3-iodobenzoate
• InChIKey: HOAXKZYYZXASLJ-UHFFFAOYSA-N
• INCHI: 1S/C9H9IO3/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h3-5,11H,2H2,1H3
• Peso molecular: 292.070

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 p-Hydroxybenzoic acid esters
            • Level7 p-Hydroxybenzoic acid alkyl esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters - p-Hydroxybenzoic acid esters
• Direct Parent: p-Hydroxybenzoic acid alkyl esters
• Alternative Parents: 3-halobenzoic acids and derivatives O-iodophenols Benzoyl derivatives Iodobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl iodides Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-hydroxybenzoic acid alkyl ester - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoyl - 2-halophenol - 2-iodophenol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organohalogen compound - Organoiodide - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl 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: 292.070 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 291.96 Da
• Monoisotopic Mass: 291.96 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