3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid - ≥95% , CAS No.80194-68-9

CAS: 80194-68-9 Cat. No.: C186686 Molecular Weight: 225.6 EC Number: 692-407-0

GRADE & PURITY ≥95%

Synonyms

GEO-03227 | 3-Chloro-5-(trifluoromethyl)-2-pyridinecarboxylic acid; 3-Chloro-5-(trifluoromethyl)picolinic acid; 3-Chloro-5-(trifluoromethyl)pyridin-2-carboxylic acid; 3-Chloro-5-trifluoromethyl-pyridine-2-carboxylic acid | HMS1665F08 | CCG-53260 | EN300-1

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

GEO-03227 | 3-Chloro-5-(trifluoromethyl)-2-pyridinecarboxylic acid; 3-Chloro-5-(trifluoromethyl)picolinic acid; 3-Chloro-5-(trifluoromethyl)pyridin-2-carboxylic acid; 3-Chloro-5-trifluoromethyl-pyridine-2-carboxylic acid | HMS1665F08 | CCG-53260 | EN300-1

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488194080
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194080
• Canonical Smiles: C1=C(C=NC(=C1Cl)C(=O)O)C(F)(F)F
• IUPAC Name: 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid
• InChIKey: HXRMCZBDTDCCOP-UHFFFAOYSA-N
• INCHI: 1S/C7H3ClF3NO2/c8-4-1-3(7(9,10)11)2-12-5(4)6(13)14/h1-2H,(H,13,14)
• Isomeric SMILES: C1=C(C=NC(=C1Cl)C(=O)O)C(F)(F)F
• Molecular Weight: 225.6
• Reaxy-Rn: 13340879
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13340879&ln=

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 Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-alkyl-2-carboxypyrimidine - Aryl chloride - Aryl halide - Heteroaromatic compound - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - 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

• Melt Point(°C): 127 °C(dec.)
• Molecular Weight: 225.550 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 224.98 Da
• Monoisotopic Mass: 224.98 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 233.000
• 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