Ethyl 4-(trifluoromethyl)phenylacetate - ≥95% , CAS No.721-63-1

CAS: 721-63-1 Cat. No.: E140224 Molecular Weight: 232.2

GRADE & PURITY ≥95%

Synonyms

AM83987 | STL553852 | E1152 | DTXSID40556379 | SY043350 | J-520944 | Ethyl [4-(trifluoromethyl)phenyl]acetate | ethyl (4-trifluoromethyl-phenyl)acetate | 4-trifluoromethylphenyl-acetic acid ethyl ester | ethyl 4-trifluoromethylphenylacetate | AKOS00525742

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AM83987 | STL553852 | E1152 | DTXSID40556379 | SY043350 | J-520944 | Ethyl [4-(trifluoromethyl)phenyl]acetate | ethyl (4-trifluoromethyl-phenyl)acetate | 4-trifluoromethylphenyl-acetic acid ethyl ester | ethyl 4-trifluoromethylphenylacetate | AKOS00525742

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CC1=CC=C(C=C1)C(F)(F)F
• IUPAC Name: ethyl 2-[4-(trifluoromethyl)phenyl]acetate
• InChIKey: BDVKGYOFECBKDX-UHFFFAOYSA-N
• INCHI: 1S/C11H11F3O2/c1-2-16-10(15)7-8-3-5-9(6-4-8)11(12,13)14/h3-6H,2,7H2,1H3
• Isomeric SMILES: CCOC(=O)CC1=CC=C(C=C1)C(F)(F)F
• Molecular Weight: 232.2
• Reaxy-Rn: 2586087
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2586087&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

• Solubility: Soluble in Methanol
• Flash Point(°C): 74 °C
• Boil Point(°C): 105 °C/7 mmHg
• Melt Point(°C): 39 °C
• Molecular Weight: 232.200 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 232.071 Da
• Monoisotopic Mass: 232.071 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 230.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1