Ethyl 3-benzoylacrylate - ≥90% , CAS No.17450-56-5

CAS: 17450-56-5 Cat. No.: E102471 Formula: C₆H₅COCH=CHCO₂C₂H₅ Peso molecolare: 204.22 Numero EC: 621-286-9

GRADE & PURITY ≥90%

Synonyms

ethyl (2E)-4-oxo-4-phenylbut-2-enoate | Avetol | ethyl (E)-4-oxo-4-phenylbut-2-enoate | EINECS 206-855-8 | ethyl 4-oxo-4-phenylbut-2-enoate | J-640273 | D88769 | Ethyl (2E)-4-oxo-4-phenyl-2-butenoate # | AI3-10548 | EC 408-040-4 | E-ethyl-3-benzoyl-acryla

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

ethyl (2E)-4-oxo-4-phenylbut-2-enoate | Avetol | ethyl (E)-4-oxo-4-phenylbut-2-enoate | EINECS 206-855-8 | ethyl 4-oxo-4-phenylbut-2-enoate | J-640273 | D88769 | Ethyl (2E)-4-oxo-4-phenyl-2-butenoate # | AI3-10548 | EC 408-040-4 | E-ethyl-3-benzoyl-acryla

Specifiche e purezza

≥90%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥90%

Nomi e identificatori

• Pubchem Sid: 488195483
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195483
• Sorrisi canonici: CCOC(=O)C=CC(=O)C1=CC=CC=C1
• IUPAC Name: ethyl (E)-4-oxo-4-phenylbut-2-enoate
• InChIKey: ACXLBHHUHSJENU-CMDGGOBGSA-N
• INCHI: 1S/C12H12O3/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+
• Isomeri SMILES: CCOC(=O)/C=C/C(=O)C1=CC=CC=C1
• WGK Germania: 3
• Peso molecolare: 204.22
• Reaxy-Rn: 2210035
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2210035&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Aryl ketones Fatty acid esters Enones Enoate esters Acryloyl compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoyl - Aryl ketone - Fatty acid ester - Fatty acyl - Acryloyl-group - Alpha,beta-unsaturated ketone - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Enone - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

Obiettivi associati (non umani)

Mycobacterium tuberculosis (203094 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Indice di rifrazione: 1.543
• Punto di infiammabilità (°F): 235.4 °F
• Punto di infiammabilità (°C): 113 °C
• Punto di ebollizione (°C): 184-185°C
• Peso molecolare: 204.220 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 204.079 Da
• Monoisotopic Mass: 204.079 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 250.000
• 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