ETHYL ALPHA-CYANO-4-NITROCINNAMATE , CAS No.2286-33-1

CAS: 2286-33-1 Cat. No.: E168790 Fórmula: C₁₂H₁₀N₂O₄ Peso molecular: 246.224 Número CE: 654-382-4

Synonyms

NSC637311 | NSC-637311 | AKOS000957636 | YVACJZRCOWZWPY-JXMROGBWSA-N | 9N-912 | Ethyl 2-cyano-3-(4-nitrophenyl)acrylate | Ethyl(2E)-2-cyano-3-(4-nitrophenyl)-2-propenoate | ethyl 2-cyano-3-{4-nitrophenyl}acrylate | (E)-2-cyano-3-(4-nitrophenyl)-2-propenoi

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

NSC637311 | NSC-637311 | AKOS000957636 | YVACJZRCOWZWPY-JXMROGBWSA-N | 9N-912 | Ethyl 2-cyano-3-(4-nitrophenyl)acrylate | Ethyl(2E)-2-cyano-3-(4-nitrophenyl)-2-propenoate | ethyl 2-cyano-3-{4-nitrophenyl}acrylate | (E)-2-cyano-3-(4-nitrophenyl)-2-propenoi

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Nomes e identificadores

Sorrisos canónicos

CCOC(=O)C(=CC1=CC=C(C=C1)[N+](=O)[O-])C#N

IUPAC Name

ethyl (E)-2-cyano-3-(4-nitrophenyl)prop-2-enoate

InChIKey

YVACJZRCOWZWPY-JXMROGBWSA-N

INCHI

1S/C12H10N2O4/c1-2-18-12(15)10(8-13)7-9-3-5-11(6-4-9)14(16)17/h3-7H,2H2,1H3/b10-7+

SMILES isoméricas

CCOC(=O)/C(=C/C1=CC=C(C=C1)[N+](=O)[O-])/C#N

Peso molecular

246.224

Reaxy-Rn

533434

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=533434&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Cinnamic acids and derivatives
      • Subclass Cinnamic acid esters

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Cinnamic acids and derivatives
• Subclass: Cinnamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid esters
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Fatty acid esters Enoate esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid ester - Nitrobenzene - Nitroaromatic compound - Fatty acid ester - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.
• 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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 246.220 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 246.064 Da
• Monoisotopic Mass: 246.064 Da
• Topological Polar Surface Area: 95.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 394.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Perguntas frequentes

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 2286-33-1, the molecular formula is C12H10N2O4, and the molecular weight is 246.224 g/mol. InChIKey YVACJZRCOWZWPY-JXMROGBWSA-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.