5-Bromo-2,4-dimethoxyphenol - ≥98% , CAS No.154377-22-7

CAS: 154377-22-7 Cat. No.: B1294109 Molecular Weight: 233.06

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1O)Br)OC
• IUPAC Name: 5-bromo-2,4-dimethoxyphenol
• InChIKey: JQJSXAIBYAPDHO-UHFFFAOYSA-N
• INCHI: 1S/C8H9BrO3/c1-11-7-4-8(12-2)6(10)3-5(7)9/h3-4,10H,1-2H3
• Molecular Weight: 233.06

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Dimethoxybenzenes 4-alkoxyphenols Phenoxy compounds M-bromophenols Anisoles Bromobenzenes Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-dimethoxybenzene - Dimethoxybenzene - Methoxyphenol - 4-alkoxyphenol - Phenoxy compound - Anisole - 3-halophenol - 3-bromophenol - Methoxybenzene - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Halobenzene - Aryl bromide - Monocyclic benzene moiety - Aryl halide - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 233.060 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 231.974 Da
• Monoisotopic Mass: 231.974 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 142.000
• 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