Dimethyl 2-(2,4-dichlorophenoxy)malonate , CAS No.338400-10-5

CAS: 338400-10-5 Cat. No.: D1262765 Molecular Weight: 293.1 PubChem CID: 1471408

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC(=O)C(C(=O)OC)OC1=C(C=C(C=C1)Cl)Cl
• IUPAC Name: dimethyl 2-(2,4-dichlorophenoxy)propanedioate
• InChIKey: JTDNNIOCIVVWID-UHFFFAOYSA-N
• INCHI: 1S/C11H10Cl2O5/c1-16-10(14)9(11(15)17-2)18-8-4-3-6(12)5-7(8)13/h3-5,9H,1-2H3
• Isomeric SMILES: COC(=O)C(C(=O)OC)OC1=C(C=C(C=C1)Cl)Cl
• PubChem CID: 1471408
• Molecular Weight: 293.1

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Dichlorobenzenes Alkyl aryl ethers Monosaccharides Dicarboxylic acids and derivatives Aryl chlorides 1,3-dicarbonyl compounds Methyl esters Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Phenoxy compound - 1,3-dichlorobenzene - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Dicarboxylic acid or derivatives - Monosaccharide - 1,3-dicarbonyl compound - Methyl ester - Carboxylic acid ester - Ether - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organohalogen compound - Organochloride - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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: 293.100 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 291.991 Da
• Monoisotopic Mass: 291.991 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 294.000
• 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