3-(2，3-Dihydrobenzofuran-5-yl)-2-propenoicacid - ≥98% , CAS No.198707-57-2

CAS: 198707-57-2 Cat. No.: P691262 Molecular Weight: 190.2 EC Number: 674-352-4 PubChem CID: 5706572

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1COC2=C1C=C(C=C2)C=CC(=O)O
• IUPAC Name: (E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid
• InChIKey: KNKNRFWCOVWKHJ-DUXPYHPUSA-N
• INCHI: 1S/C11H10O3/c12-11(13)4-2-8-1-3-10-9(7-8)5-6-14-10/h1-4,7H,5-6H2,(H,12,13)/b4-2+
• Isomeric SMILES: C1COC2=C1C=C(C=C2)/C=C/C(=O)O
• PubChem CID: 5706572
• Molecular Weight: 190.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Cinnamic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids
• Alternative Parents: Coumarans Styrenes Alkyl aryl ethers Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cinnamic acid - Coumaran - Styrene - Alkyl aryl ether - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic 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: 190.190 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 190.063 Da
• Monoisotopic Mass: 190.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 247.000
• 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