3，4-dichlorophenylglyoxal hydrate - ≥95% , CAS No.859775-23-8

CAS: 859775-23-8 Cat. No.: D729840 Molecular Weight: 221.04 EC Number: 854-373-7 PubChem CID: 20515418

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C(=O)C=O)Cl)Cl.O
• IUPAC Name: 2-(3,4-dichlorophenyl)-2-oxoacetaldehyde;hydrate
• InChIKey: YRKFCECYASAEIY-UHFFFAOYSA-N
• INCHI: 1S/C8H4Cl2O2.H2O/c9-6-2-1-5(3-7(6)10)8(12)4-11;/h1-4H;1H2
• Isomeric SMILES: C1=CC(=C(C=C1C(=O)C=O)Cl)Cl.O
• PubChem CID: 20515418
• Molecular Weight: 221.04

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylacetaldehydes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylacetaldehydes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylacetaldehydes
• Alternative Parents: Dichlorobenzenes Benzoyl derivatives Aryl ketones Aryl chlorides Alpha ketoaldehydes Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylacetaldehyde - Benzoyl - 1,2-dichlorobenzene - Aryl ketone - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Alpha-ketoaldehyde - Ketone - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aldehyde - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylacetaldehydes. These are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.
• 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: 221.030 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 219.969 Da
• Monoisotopic Mass: 219.969 Da
• Topological Polar Surface Area: 35.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 193.000
• 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: 2

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