3-Chloro-4,5-dihydroxybenzaldehyde - ≥97% , CAS No.34098-18-5

CAS: 34098-18-5 Cat. No.: C735661 Molecular Weight: 172.56 EC Number: 866-052-9 PubChem CID: 2468182

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1O)O)Cl)C=O
• IUPAC Name: 3-chloro-4,5-dihydroxybenzaldehyde
• InChIKey: RNNPYEYJHJEDLU-UHFFFAOYSA-N
• INCHI: 1S/C7H5ClO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-3,10-11H
• Isomeric SMILES: C1=C(C=C(C(=C1O)O)Cl)C=O
• Alternate CAS: 34098-18-5
• PubChem CID: 2468182
• MeSH Entry Terms: 3-chloro-4,5-dihydroxybenzaldehyde
• Molecular Weight: 172.56

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Benzenediols
        • Level5 Catechols
          • Level6 Chlorocatechols
            • Level7 3-chlorocatechols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Catechols - Chlorocatechols
• Direct Parent: 3-chlorocatechols
• Alternative Parents: Hydroxybenzaldehydes O-chlorophenols M-chlorophenols Benzoyl derivatives Chlorobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-chlorocatechol - Hydroxybenzaldehyde - Benzaldehyde - Benzoyl - 3-halophenol - 2-halophenol - 3-chlorophenol - 2-chlorophenol - 1-hydroxy-4-unsubstituted benzenoid - Halobenzene - Chlorobenzene - Aryl-aldehyde - 1-hydroxy-2-unsubstituted benzenoid - Aryl halide - Aryl chloride - Monocyclic benzene moiety - Organochloride - Organohalogen compound - Aldehyde - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-chlorocatechols. These are chlorocatechols with the chlorine atom attached at position C3 of the benzene ring.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 172.560 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 171.993 Da
• Monoisotopic Mass: 171.993 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 151.000
• 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