Methyl (E)-3-(3-(trifluoromethyl)phenyl)acrylate - ≥95% , CAS No.104201-66-3

CAS: 104201-66-3 Cat. No.: M692606 Molecular Weight: 230.18

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 3.5

Names and Identifiers

• Canonical Smiles: COC(=O)C=CC1=CC(=CC=C1)C(F)(F)F
• IUPAC Name: methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
• InChIKey: ZQAIZQSBGPNEEN-AATRIKPKSA-N
• INCHI: 1S/C11H9F3O2/c1-16-10(15)6-5-8-3-2-4-9(7-8)11(12,13)14/h2-7H,1H3/b6-5+
• Isomeric SMILES: COC(=O)/C=C/C1=CC(=CC=C1)C(F)(F)F
• Molecular Weight: 230.18
• Reaxy-Rn: 5017731
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5017731&ln=

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: Trifluoromethylbenzenes Styrenes Fatty acid esters Methyl esters Enoate esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid ester - Trifluoromethylbenzene - Styrene - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Organic oxide - Alkyl fluoride - Carbonyl group - Organic oxygen compound - Organofluoride - Organooxygen compound - 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: 230.180 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 230.055 Da
• Monoisotopic Mass: 230.055 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 271.000
• 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