2,6-Dibromo-3,4,5-trimethoxybenzoic acid , CAS No.6307-91-1

CAS: 6307-91-1 Cat. No.: D1006594 Peso molecular: 369.990

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C(=C(C(=C1OC)Br)C(=O)O)Br)OC
• IUPAC Name: 2,6-dibromo-3,4,5-trimethoxybenzoic acid
• InChIKey: KFEXAABXBSOKEH-UHFFFAOYSA-N
• INCHI: 1S/C10H10Br2O5/c1-15-7-5(11)4(10(13)14)6(12)8(16-2)9(7)17-3/h1-3H3,(H,13,14)
• Peso molecular: 369.990

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Gallic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives
• Direct Parent: Gallic acid and derivatives
• Alternative Parents: P-methoxybenzoic acids and derivatives M-methoxybenzoic acids and derivatives 2-halobenzoic acids Halobenzoic acids Benzoic acids Phenoxy compounds 1-carboxy-2-haloaromatic compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Bromobenzenes Aryl bromides Vinylogous halides Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organobromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Gallic acid or derivatives - P-methoxybenzoic acid or derivatives - M-methoxybenzoic acid or derivatives - Halobenzoic acid - 2-halobenzoic acid - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoic acid - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - 1-carboxy-2-haloaromatic compound - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl halide - Aryl bromide - Vinylogous halide - Ether - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as gallic acid and derivatives. These are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.
• 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: 369.990 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 369.887 Da
• Monoisotopic Mass: 367.889 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 257.000
• 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