2-Chloro-4-methoxybenzene-1,3-diol - ≥95% , CAS No.81742-06-5

CAS: 81742-06-5 Cat. No.: C1030849 Molecular Weight: 174.580

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C(=C(C=C1)O)Cl)O
• IUPAC Name: 2-chloro-4-methoxybenzene-1,3-diol
• InChIKey: FLLKEIPUAOSBCF-UHFFFAOYSA-N
• INCHI: 1S/C7H7ClO3/c1-11-5-3-2-4(9)6(8)7(5)10/h2-3,9-10H,1H3
• Molecular Weight: 174.580

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: 4-alkoxyphenols Resorcinols Phenoxy compounds O-chlorophenols Methoxybenzenes Anisoles Chlorobenzenes Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - 4-alkoxyphenol - 2-halophenol - Phenoxy compound - 2-chlorophenol - Phenol ether - Resorcinol - Methoxybenzene - Anisole - Chlorobenzene - Halobenzene - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Ether - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - 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: 174.580 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 174.008 Da
• Monoisotopic Mass: 174.008 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 131.000
• 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