Methyl 2-(3，5-Dibromo-4-Hydroxyphenyl)Acetate - ≥95% , CAS No.212688-02-3

CAS: 212688-02-3 Cat. No.: M693244 Peso molecular: 323.97 PubChem CID: 10711075

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Propiedades del producto

• ALogP: 2.7

Nombres e identificadores

• Sonrisas canónicas: COC(=O)CC1=CC(=C(C(=C1)Br)O)Br
• IUPAC Name: methyl 2-(3,5-dibromo-4-hydroxyphenyl)acetate
• InChIKey: OXEQAKXFKIZTCQ-UHFFFAOYSA-N
• INCHI: 1S/C9H8Br2O3/c1-14-8(12)4-5-2-6(10)9(13)7(11)3-5/h2-3,13H,4H2,1H3
• Isómeros SMILES: COC(=O)CC1=CC(=C(C(=C1)Br)O)Br
• PubChem CID: 10711075
• Peso molecular: 323.97

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenols
      • Subclass Halophenols
        • Level5 Bromophenols
          • Level6 O-bromophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Bromophenols
• Direct Parent: O-bromophenols
• Alternative Parents: Bromobenzenes Aryl bromides Methyl esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-bromophenol - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organobromide - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as o-bromophenols. These are bromophenols carrying a iodine at the C2 position of the benzene ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 323.970 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 323.882 Da
• Monoisotopic Mass: 321.884 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 198.000
• 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