3,4,5-Trichloro-2,6-dimethoxyphenol , CAS No.2539-26-6

CAS: 2539-26-6 Cat. No.: T1001172 Molecular Weight: 257.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C(=C(C(=C1Cl)Cl)Cl)OC)O
• IUPAC Name: 3,4,5-trichloro-2,6-dimethoxyphenol
• InChIKey: ZZCSBXFJFLSDRR-UHFFFAOYSA-N
• INCHI: 1S/C8H7Cl3O3/c1-13-7-4(10)3(9)5(11)8(14-2)6(7)12/h12H,1-2H3
• Molecular Weight: 257.500

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 Phenoxy compounds P-chlorophenols M-chlorophenols Anisoles Chlorobenzenes Alkyl aryl ethers Aryl chlorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - Dimethoxybenzene - M-dimethoxybenzene - Methoxybenzene - Phenoxy compound - Anisole - Phenol ether - 4-chlorophenol - 4-halophenol - 3-chlorophenol - 3-halophenol - Chlorobenzene - Halobenzene - Alkyl aryl ether - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Ether - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organochloride - Organohalogen compound - 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: 257.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 255.946 Da
• Monoisotopic Mass: 255.946 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 175.000
• 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