2,6-Dibromohydroquinone - ≥95% , CAS No.3333-25-3

CAS: 3333-25-3 Cat. No.: D1068093 Molecular Weight: 267.9 PubChem CID: 76852

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1Br)O)Br)O
• IUPAC Name: 2,6-dibromobenzene-1,4-diol
• InChIKey: IELUPRVYGHTVHQ-UHFFFAOYSA-N
• INCHI: 1S/C6H4Br2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H
• Isomeric SMILES: C1=C(C=C(C(=C1Br)O)Br)O
• PubChem CID: 76852
• Molecular Weight: 267.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass 1,4-dihydroxy-2-halobenzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: 1,4-dihydroxy-2-halobenzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-dihydroxy-2-halobenzenoids
• Alternative Parents: O-bromophenols M-bromophenols Hydroquinones Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,4-dihydroxy-2-halobenzenoid - 3-halophenol - 2-halophenol - Hydroquinone - 3-bromophenol - 2-bromophenol - Bromobenzene - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Aryl halide - Aryl bromide - Monocyclic benzene moiety - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,4-dihydroxy-2-halobenzenoids. These are aromatic compounds containing a 1,-2-dihydroxybenzene moiety, which carries an halogen atom at the ring 2-position.
• External Descriptors: bromohydrocarbon

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

Chemical and Physical Properties

• Molecular Weight: 267.900 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 267.856 Da
• Monoisotopic Mass: 265.858 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 108.000
• 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