(E)-3-(5-Chloro-2-methoxyphenyl)acrylic acid - ≥98% , CAS No.90798-07-5

CAS: 90798-07-5 Cat. No.: E1048959 Molecular Weight: 212.630

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)Cl)/C=C/C(=O)O
• IUPAC Name: (E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid
• InChIKey: NKLWZACBNHDQFZ-GORDUTHDSA-N
• INCHI: 1S/C10H9ClO3/c1-14-9-4-3-8(11)6-7(9)2-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-2+
• Molecular Weight: 212.630

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives
        • Level5 Coumaric acids and derivatives
          • Level6 Coumaric acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Coumaric acids and derivatives
• Direct Parent: Coumaric acids
• Alternative Parents: Cinnamic acids Styrenes Phenoxy compounds Methoxybenzenes Anisoles Chlorobenzenes Alkyl aryl ethers Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Coumaric acid - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Styrene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Benzenoid - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organochloride - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as coumaric acids. These are aromatic compounds containing a cinnamic acid moiety hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
• 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: 212.630 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 212.024 Da
• Monoisotopic Mass: 212.024 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 227.000
• 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