Ethyl 2-acetoxy-5-bromobenzoate - ≥95% , CAS No.1131622-49-5

CAS: 1131622-49-5 Cat. No.: E1290795 Fórmula: C₁₁H₁₁BrO₄ Peso molecular: 287.11

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: CCOC(=O)C1=C(C=CC(=C1)Br)OC(=O)C
• IUPAC Name: ethyl 2-acetyloxy-5-bromobenzoate
• InChIKey: JHWLHWISZBHDPV-UHFFFAOYSA-N
• INCHI: 1S/C11H11BrO4/c1-3-15-11(14)9-6-8(12)4-5-10(9)16-7(2)13/h4-6H,3H2,1-2H3
• Peso molecular: 287.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Acylsalicylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives
• Direct Parent: Acylsalicylic acids and derivatives
• Alternative Parents: Phenol esters Benzoic acid esters 3-halobenzoic acids and derivatives Phenoxy compounds Benzoyl derivatives Bromobenzenes Dicarboxylic acids and derivatives Aryl bromides Carboxylic acid esters Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylsalicylic acid or derivatives - Benzoate ester - Phenol ester - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Phenoxy compound - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Dicarboxylic acid or derivatives - Aryl halide - Carboxylic acid ester - Carboxylic acid derivative - Organobromide - Organohalogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as acylsalicylic acids and derivatives. These are salicylic acids or derivatives, that are O-acylated.
• 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: 287.110 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 285.984 Da
• Monoisotopic Mass: 285.984 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 267.000
• 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