2-Fluoro-5-(trifluoromethyl)isonicotinic acid - ≥95% , CAS No.1227574-99-3

CAS: 1227574-99-3 Cat. No.: F586691 Molecular Weight: 209.10 PubChem CID: 118704315

GRADE & PURITY ≥95%

Synonyms

A905633 | MFCD16611302 | AKOS027423476 | 1227574-99-3 | 2-fluoro-5-(trifluoromethyl)isonicotinicacid | 2-fluoro-5-(trifluoromethyl)pyridine-4-carboxylic acid | 2-Fluoro-5-(trifluoromethyl)-4-pyridinecarboxylic acid | AS-66667 | DTXSID601209998 | 2-fluoro-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

A905633 | MFCD16611302 | AKOS027423476 | 1227574-99-3 | 2-fluoro-5-(trifluoromethyl)isonicotinicacid | 2-fluoro-5-(trifluoromethyl)pyridine-4-carboxylic acid | 2-Fluoro-5-(trifluoromethyl)-4-pyridinecarboxylic acid | AS-66667 | DTXSID601209998 | 2-fluoro-

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504772885
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772885
• Canonical Smiles: C1=C(C(=CN=C1F)C(F)(F)F)C(=O)O
• IUPAC Name: 2-fluoro-5-(trifluoromethyl)pyridine-4-carboxylic acid
• InChIKey: BDDFVXARBRBJDB-UHFFFAOYSA-N
• INCHI: 1S/C7H3F4NO2/c8-5-1-3(6(13)14)4(2-12-5)7(9,10)11/h1-2H,(H,13,14)
• Isomeric SMILES: C1=C(C(=CN=C1F)C(F)(F)F)C(=O)O
• PubChem CID: 118704315
• Molecular Weight: 209.10

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Polyhalopyridines 1-carboxy-2-haloaromatic compounds Hydroxypyridines Halogenated fatty acids 2-halopyridines Heteroaromatic compounds Imidoyl fluorides Propargyl-type 1,3-dipolar organic compounds 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: Pyridine carboxylic acid - Polyhalopyridine - 1-carboxy-2-haloaromatic compound - 2-halopyridine - Hydroxypyridine - Halogenated fatty acid - Fatty acyl - Heteroaromatic compound - Imidoyl halide - Imidoyl fluoride - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 209.100 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 209.01 Da
• Monoisotopic Mass: 209.01 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 230.000
• 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