3-Chloro-5-cyanopyridine-2-carboxylic acid - ≥98% , CAS No.1200497-81-9

CAS: 1200497-81-9 Cat. No.: C1066406 Peso molecular: 182.56 Número EC: 839-588-6 PubChem CID: 50853176

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=NC(=C1Cl)C(=O)O)C#N
• IUPAC Name: 3-chloro-5-cyanopyridine-2-carboxylic acid
• InChIKey: NHQRPMDOQOKWPU-UHFFFAOYSA-N
• INCHI: 1S/C7H3ClN2O2/c8-5-1-4(2-9)3-10-6(5)7(11)12/h1,3H,(H,11,12)
• Isómeros SMILES: C1=C(C=NC(=C1Cl)C(=O)O)C#N
• PubChem CID: 50853176
• Peso molecular: 182.56

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: 3-pyridinecarbonitriles Aryl chlorides Vinylogous halides Heteroaromatic compounds Nitriles Carboxylic acids Azacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - 3-pyridinecarbonitrile - Aryl chloride - Aryl halide - Vinylogous halide - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Carbonitrile - Nitrile - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organooxygen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing 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: 182.560 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 181.988 Da
• Monoisotopic Mass: 181.988 Da
• Topological Polar Surface Area: 74.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 235.000
• 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