Ethyl Stilbene-4-carboxylate - ≥98%(GC) , CAS No.109463-48-1

CAS: 109463-48-1 Cat. No.: E156432 Molecular Weight: 252.31 Beilstein Registry Number: 9(4)2615

GRADE & PURITY ≥98%(GC)

Synonyms

RBQGAPDZGPQIDL-CMDGGOBGSA-N | AKOS005158082 | SCHEMBL8160762 | 4-(Ethoxycarbonyl)stilbene | NSC18743 | NSC-18743 | Ethyl (E)-4-styrylbenzoate | (E)-ethyl 4-styrylbenzoate | ethyl 4-[(E)-2-phenylethenyl]benzoate | ethyl 4-[(1E)-2-phenylethenyl]benzoate | A

Storage

Room temperature

Shipped In

Normal

Overview

Ethyl Stilbene-4-carboxylate is used in the synthesis of catalysts for Heck reactions.

Specifications

Synonyms

RBQGAPDZGPQIDL-CMDGGOBGSA-N | AKOS005158082 | SCHEMBL8160762 | 4-(Ethoxycarbonyl)stilbene | NSC18743 | NSC-18743 | Ethyl (E)-4-styrylbenzoate | (E)-ethyl 4-styrylbenzoate | ethyl 4-[(E)-2-phenylethenyl]benzoate | ethyl 4-[(1E)-2-phenylethenyl]benzoate | A

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488195638
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195638
• Canonical Smiles: CCOC(=O)C1=CC=C(C=C1)C=CC2=CC=CC=C2
• IUPAC Name: ethyl 4-[(E)-2-phenylethenyl]benzoate
• InChIKey: RBQGAPDZGPQIDL-CMDGGOBGSA-N
• INCHI: 1S/C17H16O2/c1-2-19-17(18)16-12-10-15(11-13-16)9-8-14-6-4-3-5-7-14/h3-13H,2H2,1H3/b9-8+
• Isomeric SMILES: CCOC(=O)C1=CC=C(C=C1)/C=C/C2=CC=CC=C2
• Molecular Weight: 252.31
• Beilstein: 9(4)2615
• Reaxy-Rn: 2977931
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2977931&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Benzoic acid esters Styrenes Benzoyl derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Benzoate ester - Benzoic acid or derivatives - Styrene - Benzoyl - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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

• Solubility: Soluble in Toluene
• Melt Point(°C): 107.0 - 111.0 °C
• Molecular Weight: 252.310 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 252.115 Da
• Monoisotopic Mass: 252.115 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 294.000
• 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