5-(trifluoromethoxy)pyridine-2-carboxylic acid - ≥97% , CAS No.102771-66-4

CAS: 102771-66-4 Cat. No.: P682738 Peso molecular: 207.11 Número EC: 839-515-8 PubChem CID: 19860738

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=NC=C1OC(F)(F)F)C(=O)O
• IUPAC Name: 5-(trifluoromethoxy)pyridine-2-carboxylic acid
• InChIKey: GBEFAEXUUBIUIK-UHFFFAOYSA-N
• INCHI: 1S/C7H4F3NO3/c8-7(9,10)14-4-1-2-5(6(12)13)11-3-4/h1-3H,(H,12,13)
• Isómeros SMILES: C1=CC(=NC=C1OC(F)(F)F)C(=O)O
• PubChem CID: 19860738
• Peso molecular: 207.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives
        • Level5 Pyridinecarboxylic acids
          • Level6 Pyridine-2-carboxylic acids
            • Level7 5-alkoxy-2-carboxypyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Pyridinecarboxylic acids - Pyridine-2-carboxylic acids
• Direct Parent: 5-alkoxy-2-carboxypyrimidines
• Alternative Parents: Heteroaromatic compounds Trihalomethanes Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-alkoxy-2-carboxypyrimidine - Heteroaromatic compound - Trihalomethane - Carboxylic acid derivative - Carboxylic acid - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Halomethane - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 5-alkoxy-2-carboxypyrimidines. These are pyrimidine-2-carboxylic acids that carry an alkoxy substituent at the 5-position of the pyridine ring.
• 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

• Punto de fusión (°C): 130-132
• Peso molecular: 207.110 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 207.014 Da
• Monoisotopic Mass: 207.014 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 219.000
• 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