2，4-Dibromobenzene-1，3，5-triol - ≥97% , CAS No.84743-75-9

CAS: 84743-75-9 Cat. No.: D692049 Molecular Weight: 283.9 EC Number: 112-510-1 PubChem CID: 14339091

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(C(=C(C(=C1O)Br)O)Br)O
• IUPAC Name: 2,4-dibromobenzene-1,3,5-triol
• InChIKey: SNZHHFHFCLIISK-UHFFFAOYSA-N
• INCHI: 1S/C6H4Br2O3/c7-4-2(9)1-3(10)5(8)6(4)11/h1,9-11H
• Isomeric SMILES: C1=C(C(=C(C(=C1O)Br)O)Br)O
• PubChem CID: 14339091
• Molecular Weight: 283.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Benzenetriols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Benzenetriols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phloroglucinols and derivatives
• Alternative Parents: P-bromophenols O-bromophenols Bromobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Polyols Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phloroglucinol derivative - 4-halophenol - 2-halophenol - 2-bromophenol - 4-bromophenol - Bromobenzene - Halobenzene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Polyol - Organohalogen compound - Organic oxygen compound - Organobromide - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phloroglucinols and derivatives. These are compounds containing a phloroglucinol (benzene-1,3,5-triol) moiety, which consists of a benzene ring bearing one hydroxyl group at positions 1,3, and 5.
• 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

Chemical and Physical Properties

• Molecular Weight: 283.900 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 283.851 Da
• Monoisotopic Mass: 281.853 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 130.000
• 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