3-Chloro-4-cyano-5-(trifluoromethyl)-2-pyridinecarboxylic acid - ≥95% , CAS No.1221791-55-4

CAS: 1221791-55-4 Cat. No.: C995470 Molecular Weight: 250.57 PubChem CID: 50853172

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C(=C(C(=N1)C(=O)O)Cl)C#N)C(F)(F)F
• IUPAC Name: 3-chloro-4-cyano-5-(trifluoromethyl)pyridine-2-carboxylic acid
• InChIKey: DXJBLSTYOAOYAK-UHFFFAOYSA-N
• INCHI: 1S/C8H2ClF3N2O2/c9-5-3(1-13)4(8(10,11)12)2-14-6(5)7(15)16/h2H,(H,15,16)
• Isomeric SMILES: C1=C(C(=C(C(=N1)C(=O)O)Cl)C#N)C(F)(F)F
• PubChem CID: 50853172
• Molecular Weight: 250.57

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Pyridinecarboxylic acids - Pyridine-2-carboxylic acids
• Direct Parent: 5-alkyl-2-carboxypyrimidines
• Alternative Parents: Aryl chlorides Vinylogous halides Heteroaromatic compounds Nitriles Carboxylic acids Azacyclic compounds Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-alkyl-2-carboxypyrimidine - Aryl chloride - Aryl halide - Vinylogous halide - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Carbonitrile - Nitrile - Azacycle - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Organooxygen compound - Cyanide - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 5-alkyl-2-carboxypyrimidines. These are pyrimidine-2-carboxylic acids that carry an alkyl group 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

Chemical and Physical Properties

• Molecular Weight: 250.560 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 249.976 Da
• Monoisotopic Mass: 249.976 Da
• Topological Polar Surface Area: 74.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 338.000
• 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