Ethyl 4-bromo-2,3-dihydroxybenzoate - ≥95% , CAS No.1312609-83-8

CAS: 1312609-83-8 Cat. No.: E190527 Molecular Weight: 261.07 EC Number: 171-037-9

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(C(=C(C=C1)Br)O)O
• IUPAC Name: ethyl 4-bromo-2,3-dihydroxybenzoate
• InChIKey: PSZXIAXXYJBWNW-UHFFFAOYSA-N
• INCHI: 1S/C9H9BrO4/c1-2-14-9(13)5-3-4-6(10)8(12)7(5)11/h3-4,11-12H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=C(C(=C(C=C1)Br)O)O
• Molecular Weight: 261.07
• Reaxy-Rn: 21514260
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21514260&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters
• Direct Parent: m-Hydroxybenzoic acid esters
• Alternative Parents: o-Hydroxybenzoic acid esters 4-halobenzoic acids and derivatives Salicylic acid and derivatives Benzoyl derivatives Catechols M-bromophenols O-bromophenols 1-hydroxy-4-unsubstituted benzenoids Bromobenzenes Aryl bromides Vinylogous acids Carboxylic acid esters Organobromides Organooxygen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-hydroxybenzoic acid ester - O-hydroxybenzoic acid ester - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Salicylic acid or derivatives - 3-halophenol - 2-halophenol - 3-bromophenol - Benzoyl - 2-bromophenol - Catechol - 1-hydroxy-4-unsubstituted benzenoid - Halobenzene - Phenol - Bromobenzene - Aryl bromide - Aryl halide - Vinylogous acid - Carboxylic acid ester - Carboxylic acid derivative - Organobromide - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-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

Chemical and Physical Properties

• Molecular Weight: 261.070 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 259.968 Da
• Monoisotopic Mass: 259.968 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 209.000
• 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