2-Methyl-4-(trifluoromethoxy)cinnamic acid - ≥95% , CAS No.1588508-08-0

CAS: 1588508-08-0 Cat. No.: M993795 Molecular Weight: 246.18 PubChem CID: 86277666

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)OC(F)(F)F)C=CC(=O)O
• IUPAC Name: (E)-3-[2-methyl-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
• InChIKey: JYTHJDZEVRTJAK-HWKANZROSA-N
• INCHI: 1S/C11H9F3O3/c1-7-6-9(17-11(12,13)14)4-2-8(7)3-5-10(15)16/h2-6H,1H3,(H,15,16)/b5-3+
• Isomeric SMILES: CC1=C(C=CC(=C1)OC(F)(F)F)/C=C/C(=O)O
• PubChem CID: 86277666
• Molecular Weight: 246.18

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: Styrenes Phenoxy compounds Phenol ethers Toluenes Trihalomethanes Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Phenoxy compound - Styrene - Phenol ether - Toluene - Monocyclic benzene moiety - Benzenoid - Trihalomethane - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Organofluoride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Halomethane - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic 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: 246.180 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 246.05 Da
• Monoisotopic Mass: 246.05 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 299.000
• 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