(E)-2-(2-Ethoxycarbonylvinyl)phenylboronic acid, pinacol ester - ≥95% , CAS No.1132669-74-9

CAS: 1132669-74-9 Cat. No.: E179496 Molecular Weight: 302.2

GRADE & PURITY ≥95%

Synonyms

Ethyl (2E)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate | A894454 | (E)-2-(2-Ethoxycarbonylvinyl)phenylboronic acid, pinacol ester | Ethyl (E)-3-(2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acrylate | 1132669-74-9 | BS-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Ethyl (2E)-3-[2-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl]prop-2-enoate | A894454 | (E)-2-(2-Ethoxycarbonylvinyl)phenylboronic acid, pinacol ester | Ethyl (E)-3-(2-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl)acrylate | 1132669-74-9 | BS-

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2C=CC(=O)OCC
• IUPAC Name: ethyl (E)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
• InChIKey: GKWJVFYWVQLYNW-VAWYXSNFSA-N
• INCHI: 1S/C17H23BO4/c1-6-20-15(19)12-11-13-9-7-8-10-14(13)18-21-16(2,3)17(4,5)22-18/h7-12H,6H2,1-5H3/b12-11+
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2/C=C/C(=O)OCC
• Molecular Weight: 302.2
• Reaxy-Rn: 29133911
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29133911&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Cinnamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid esters
• Alternative Parents: Styrenes Fatty acid esters Enoate esters Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Monocarboxylic acids and derivatives Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cinnamic acid ester - Styrene - Fatty acid ester - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Carboxylic acid ester - Organoheterocyclic compound - Oxacycle - Organic metalloid salt - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Organic metalloid moeity - Carbonyl group - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 302.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 302.169 Da
• Monoisotopic Mass: 302.169 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 414.000
• 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

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