Ethyl 4-methyl-2-[4-(trifluoro-methyl)-phenyl]thiazole-5-carboxylate - ≥97% , CAS No.175277-03-9

CAS: 175277-03-9 Cat. No.: E167940 Peso molecular: 315.31 Número EC: 671-921-9

GRADE & PURITY ≥97%

Synonyms

Ethyl 2-[4-(trifluoromethyl)phenyl]-4-methyl thiazole-5-carboxylate | A3887 | F11451 | AMY1625 | 5-thiazolecarboxylic acid, 4-methyl-2-[4-(trifluoromethyl)phenyl]-, ethyl ester | 1W-0211 | ethyl 4-methyl-2-(4-(trifluoromethyl)phenyl)thiazole-5-carboxylate

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Ethyl 2-[4-(trifluoromethyl)phenyl]-4-methyl thiazole-5-carboxylate | A3887 | F11451 | AMY1625 | 5-thiazolecarboxylic acid, 4-methyl-2-[4-(trifluoromethyl)phenyl]-, ethyl ester | 1W-0211 | ethyl 4-methyl-2-(4-(trifluoromethyl)phenyl)thiazole-5-carboxylate

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488192874
• Sonrisas canónicas: CCOC(=O)C1=C(N=C(S1)C2=CC=C(C=C2)C(F)(F)F)C
• IUPAC Name: ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
• InChIKey: LPIXRQSYBTUXOQ-UHFFFAOYSA-N
• INCHI: 1S/C14H12F3NO2S/c1-3-20-13(19)11-8(2)18-12(21-11)9-4-6-10(7-5-9)14(15,16)17/h4-7H,3H2,1-2H3
• Isómeros SMILES: CCOC(=O)C1=C(N=C(S1)C2=CC=C(C=C2)C(F)(F)F)C
• Peso molecular: 315.31
• Reaxy-Rn: 9409771
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9409771&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: Thiazolecarboxylic acids and derivatives 2,4,5-trisubstituted thiazoles Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - 2,4,5-trisubstituted 1,3-thiazole - Thiazolecarboxylic acid or derivatives - Azole - Thiazole - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Alkyl halide - Aromatic heteromonocyclic 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

• Peso molecular: 315.310 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 315.054 Da
• Monoisotopic Mass: 315.054 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 370.000
• 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