Ethyl 1-methyl-3-trifluoromethyl-1H-pyrazole-4-carboxylate - ≥97% , CAS No.111493-74-4

CAS: 111493-74-4 Cat. No.: E137427 Peso molecular: 222.16 Número EC: 601-100-2

GRADE & PURITY ≥97%

Synonyms

ethyl 1-methyl-3-(trifluoromethyl)-1h-pyrazole-4-carboxylate | TD8033 | 11M-320S | MFCD02083398 | SY007350 | AM802932 | AKOS005069407 | SCHEMBL965934 | Ethyl 3-(trifluoromethyl)-1-methyl-1H-pyrazole-4-carboxylate | A2210 | ethyl 1-methyl-3-(trifluoromethy

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

ethyl 1-methyl-3-(trifluoromethyl)-1h-pyrazole-4-carboxylate | TD8033 | 11M-320S | MFCD02083398 | SY007350 | AM802932 | AKOS005069407 | SCHEMBL965934 | Ethyl 3-(trifluoromethyl)-1-methyl-1H-pyrazole-4-carboxylate | A2210 | ethyl 1-methyl-3-(trifluoromethy

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488193907
• Sonrisas canónicas: CCOC(=O)C1=CN(N=C1C(F)(F)F)C
• IUPAC Name: ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
• InChIKey: ZZEXDJGNURSJOF-UHFFFAOYSA-N
• INCHI: 1S/C8H9F3N2O2/c1-3-15-7(14)5-4-13(2)12-6(5)8(9,10)11/h4H,3H2,1-2H3
• Isómeros SMILES: CCOC(=O)C1=CN(N=C1C(F)(F)F)C
• Peso molecular: 222.16
• Reaxy-Rn: 4868759
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4868759&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazole carboxylic acids and derivatives
• Alternative Parents: Vinylogous amides 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: Pyrazole-4-carboxylic acid or derivatives - Vinylogous amide - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Alkyl halide - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid group.
• 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: 222.160 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 222.062 Da
• Monoisotopic Mass: 222.062 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 245.000
• 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