(E)-ethyl3-(4-bromothiophen-2-yl)acrylate - ≥95% , CAS No.945589-08-2

CAS: 945589-08-2 Cat. No.: E1281690 Molecular Weight: 261.14

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)/C=C/C1=CC(=CS1)Br
• IUPAC Name: ethyl (E)-3-(4-bromothiophen-2-yl)prop-2-enoate
• InChIKey: TWDQFDCXBLRQDR-ONEGZZNKSA-N
• INCHI: 1S/C9H9BrO2S/c1-2-12-9(11)4-3-8-5-7(10)6-13-8/h3-6H,2H2,1H3/b4-3+
• Molecular Weight: 261.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Aryl bromides Thiophenes Heteroaromatic compounds Enoate esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fatty acid ester - Aryl bromide - Aryl halide - Heteroaromatic compound - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Thiophene - Carboxylic acid ester - Carboxylic acid derivative - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organohalogen compound - Organobromide - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty 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: 261.140 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 259.951 Da
• Monoisotopic Mass: 259.951 Da
• Topological Polar Surface Area: 54.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 206.000
• 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