Ethyl 2-(2-chlorophenyl)-2-cyanoacetate , CAS No.4383-51-1

CAS: 4383-51-1 Cat. No.: E1257947 Formula: C₁₁H₁₀ClNO₂ Peso molecolare: 223.66 PubChem CID: 14113560

Storage

Room temperature

Shipped In

Normal

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Nomi e identificatori

• Sorrisi canonici: CCOC(=O)C(C#N)C1=CC=CC=C1Cl
• IUPAC Name: ethyl 2-(2-chlorophenyl)-2-cyanoacetate
• InChIKey: RASKCCDHQWXWHO-UHFFFAOYSA-N
• INCHI: 1S/C11H10ClNO2/c1-2-15-11(14)9(7-13)8-5-3-4-6-10(8)12/h3-6,9H,2H2,1H3
• Isomeri SMILES: CCOC(=O)C(C#N)C1=CC=CC=C1Cl
• PubChem CID: 14113560
• Peso molecolare: 223.66

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aryl chloride - Aryl halide - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organohalogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Cyanide - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 223.650 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 223.04 Da
• Monoisotopic Mass: 223.04 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 271.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1