Ethyl 3-(2-aminophenyl)acrylate - ≥98% , CAS No.79655-96-2

CAS: 79655-96-2 Cat. No.: E1337292 Molecular Weight: 191.23 PubChem CID: 5984553

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C=CC1=CC=CC=C1N
• IUPAC Name: ethyl (E)-3-(2-aminophenyl)prop-2-enoate
• InChIKey: ZKIDAZQBINIQSP-BQYQJAHWSA-N
• INCHI: 1S/C11H13NO2/c1-2-14-11(13)8-7-9-5-3-4-6-10(9)12/h3-8H,2,12H2,1H3/b8-7+
• Isomeric SMILES: CCOC(=O)/C=C/C1=CC=CC=C1N
• PubChem CID: 5984553
• Molecular Weight: 191.23

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 Aniline and substituted anilines Fatty acid esters Enoate esters Amino acids and derivatives Monocarboxylic acids and derivatives Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid ester - Aniline or substituted anilines - Styrene - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Carbonyl group - Organic oxygen compound - Organooxygen compound - Primary amine - Aromatic homomonocyclic 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: 191.230 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 191.095 Da
• Monoisotopic Mass: 191.095 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 213.000
• 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