2,3-Dibromo-6-hydroxy-5-methoxybenzaldehyde - ≥97% , CAS No.20035-42-1

CAS: 20035-42-1 Cat. No.: D1046237 Peso molecular: 309.941 PubChem CID: 5039109

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC(=C(C(=C1O)C=O)Br)Br
• IUPAC Name: 2,3-dibromo-6-hydroxy-5-methoxybenzaldehyde
• InChIKey: NEQRDPRMCZPVJM-UHFFFAOYSA-N
• INCHI: 1S/C8H6Br2O3/c1-13-6-2-5(9)7(10)4(3-11)8(6)12/h2-3,12H,1H3
• Isómeros SMILES: COC1=CC(=C(C(=C1O)C=O)Br)Br
• PubChem CID: 5039109
• Peso molecular: 309.941

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenols
      • Subclass Methoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Hydroxybenzaldehydes Phenoxy compounds P-bromophenols Methoxybenzenes M-bromophenols Benzoyl derivatives Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Vinylogous halides Vinylogous acids Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - Hydroxybenzaldehyde - Phenoxy compound - Anisole - Benzaldehyde - Methoxybenzene - Benzoyl - Phenol ether - 4-bromophenol - 4-halophenol - 3-halophenol - 3-bromophenol - Alkyl aryl ether - Bromobenzene - Aryl-aldehyde - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Vinylogous halide - Vinylogous acid - Ether - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aldehyde - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol 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: 309.940 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 309.866 Da
• Monoisotopic Mass: 307.868 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 188.000
• 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