5-Chloro-3-methylcatechol , CAS No.31934-88-0

CAS: 31934-88-0 Cat. No.: C1051628 Formula: C₇H₇ClO₂ Molecular Weight: 158.580 EC Number: 881-794-3

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

Canonical Smiles

CC1=CC(=CC(=C1O)O)Cl

IUPAC Name

5-chloro-3-methylbenzene-1,2-diol

InChIKey

DEMKYMVOIBWYAM-UHFFFAOYSA-N

INCHI

1S/C7H7ClO2/c1-4-2-5(8)3-6(9)7(4)10/h2-3,9-10H,1H3

Molecular Weight

158.580

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Benzenediols
        • Level5 Catechols
          • Level6 Chlorocatechols
            • Level7 4-chlorocatechols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Catechols - Chlorocatechols
• Direct Parent: 4-chlorocatechols
• Alternative Parents: P-chlorophenols Ortho cresols Meta cresols M-chlorophenols Toluenes Chlorobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-chlorocatechol - 4-halophenol - 3-halophenol - 3-chlorophenol - M-cresol - O-cresol - 4-chlorophenol - 1-hydroxy-4-unsubstituted benzenoid - Halobenzene - Chlorobenzene - Toluene - 1-hydroxy-2-unsubstituted benzenoid - Aryl halide - Aryl chloride - Monocyclic benzene moiety - Organooxygen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-chlorocatechols. These are chlorocatechols with the chlorine atom attached at position C4 of the benzene ring.
• External Descriptors: a chloroaromatic compound - a catechol

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: 158.580 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 158.013 Da
• Monoisotopic Mass: 158.013 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 118.000
• 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