Ethyl 2-(3,5-bis(trifluoromethyl)phenyl)acetate - ≥97% , CAS No.144632-97-3

CAS: 144632-97-3 Cat. No.: E587260 Peso molecular: 300.2 Número EC: 681-045-9

GRADE & PURITY ≥97%

Synonyms

Ethyl 2-(3,5-bis(trifluoromethyl)phenyl)acetate | Ethyl [3,5-bis(trifluoromethyl)phenyl acetate] | SY063975 | ethyl 2-[3,5-bis(trifluoromethyl)phenyl]acetate | BBL102720 | AKOS005255534 | Benzeneacetic acid, 3,5-bis(trifluoromethyl)-, ethyl ester | A80824

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Sinónimos

Ethyl 2-(3, 5-bis(trifluoromethyl)phenyl)acetate | Ethyl [3, 5-bis(trifluoromethyl)phenyl acetate] | SY063975 | ethyl 2-[3, 5-bis(trifluoromethyl)phenyl]acetate | BBL102720 | AKOS005255534 | Benzeneacetic acid, 3, 5-bis(trifluoromethyl)-, ethyl ester | A80824

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature, Desiccated

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504770174
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770174
• Sonrisas canónicas: CCOC(=O)CC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
• IUPAC Name: ethyl 2-[3,5-bis(trifluoromethyl)phenyl]acetate
• InChIKey: ICTVPOAERFKXSS-UHFFFAOYSA-N
• INCHI: 1S/C12H10F6O2/c1-2-20-10(19)5-7-3-8(11(13,14)15)6-9(4-7)12(16,17)18/h3-4,6H,2,5H2,1H3
• Isómeros SMILES: CCOC(=O)CC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
• Peso molecular: 300.2
• Reaxy-Rn: 7140942
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7140942&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Índice de refracción: 1.4170
• Peso molecular: 300.200 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 300.058 Da
• Monoisotopic Mass: 300.058 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 314.000
• 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