Ethyl 4-chloro-alpha-cyanobenzeneacetate - ≥98% , CAS No.15032-43-6

CAS: 15032-43-6 Cat. No.: E1033598 Fórmula: C₁₁H₁₀ClNO₂ Peso molecular: 223.66 PubChem CID: 10537074

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥98%

Nomes e identificadores

• Sorrisos canónicos: CCOC(=O)C(C#N)C1=CC=C(C=C1)Cl
• IUPAC Name: ethyl 2-(4-chlorophenyl)-2-cyanoacetate
• InChIKey: NZMYLLIHPJDUNT-UHFFFAOYSA-N
• INCHI: 1S/C11H10ClNO2/c1-2-15-11(14)10(7-13)8-3-5-9(12)6-4-8/h3-6,10H,2H2,1H3
• SMILES isoméricas: CCOC(=O)C(C#N)C1=CC=C(C=C1)Cl
• PubChem CID: 10537074
• Peso molecular: 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
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 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: 263.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 15032-43-6, the molecular formula is C11H10ClNO2, and the molecular weight is 223.66 g/mol. InChIKey NZMYLLIHPJDUNT-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.