Diethyl 2-(4-chlorophenyl)malonate - ≥97% , CAS No.19677-37-3

CAS: 19677-37-3 Cat. No.: D696988 Molecular Weight: 270.71

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(C1=CC=C(C=C1)Cl)C(=O)OCC
• IUPAC Name: diethyl 2-(4-chlorophenyl)propanedioate
• InChIKey: PPESOPZGUSEQSO-UHFFFAOYSA-N
• INCHI: 1S/C13H15ClO4/c1-3-17-12(15)11(13(16)18-4-2)9-5-7-10(14)8-6-9/h5-8,11H,3-4H2,1-2H3
• Isomeric SMILES: CCOC(=O)C(C1=CC=C(C=C1)Cl)C(=O)OCC
• Alternate CAS: 19677-37-3
• NSC Number: 106645
• Molecular Weight: 270.71

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Dicarboxylic acids and derivatives Aryl chlorides 1,3-dicarbonyl compounds Carboxylic acid esters Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - 1,3-dicarbonyl compound - Dicarboxylic acid or derivatives - Aryl halide - Aryl chloride - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene 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

• Flash Point(°C): 125.2±22.7°C
• Molecular Weight: 270.710 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 270.066 Da
• Monoisotopic Mass: 270.066 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 267.000
• 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