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

CAS: 1312609-83-8 Cat. No.: E190527 Formula: C₉H₉BrO₄ Peso molecolare: 261.07 Numero EC: 171-037-9

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: 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
• Isomeri SMILES: CCOC(=O)C1=C(C(=C(C=C1)Br)O)O
• Peso molecolare: 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
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 m-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: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1312609-83-8, the molecular formula is C9H9BrO4, and the molecular weight is 261.07 g/mol. InChIKey PSZXIAXXYJBWNW-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.