Ethyl 4-bromo-2-hydroxybenzoate - ≥95% , CAS No.314240-85-2

CAS: 314240-85-2 Cat. No.: E1034432 Formule: C₉H₉BrO₃ Poids moléculaire: 245.07 PubChem CID: 46311524

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: CCOC(=O)C1=C(C=C(C=C1)Br)O
• IUPAC Name: ethyl 4-bromo-2-hydroxybenzoate
• InChIKey: RTHJADUNBHFLSF-UHFFFAOYSA-N
• INCHI: 1S/C9H9BrO3/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h3-5,11H,2H2,1H3
• Isomères SMILES: CCOC(=O)C1=C(C=C(C=C1)Br)O
• PubChem CID: 46311524
• Poids moléculaire: 245.07

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 4-halobenzoic acids and derivatives M-bromophenols Benzoyl derivatives Bromobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Vinylogous acids Carboxylic acid esters Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-hydroxybenzoic acid ester - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Salicylic acid or derivatives - 3-halophenol - Benzoyl - 3-bromophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Phenol - Bromobenzene - Aryl bromide - Aryl halide - Vinylogous acid - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organohalogen compound - Organobromide - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 245.070 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 243.974 Da
• Monoisotopic Mass: 243.974 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