2-Chloro-3-fluoropyridine-4-carboxylic acid - ≥97% , CAS No.628691-93-0

CAS: 628691-93-0 Cat. No.: C139111 Molecular Weight: 175.54 EC Number: 672-530-6

GRADE & PURITY ≥97%

Synonyms

2-Chloro-3-fluoroisonicotinic acid | 2-chloro-3-fluoro-isonicotinic acid | FT-0657720 | STL146771 | 2-chloro-3-fluoro-4-carboxypyridine | Ethanone, 1-(2-pyrimidinyl) | NWNWBLRKHOVSEL-UHFFFAOYSA-N | J-508656 | 2-Chloro-3-fluoroisonicotinic acid;2-Chloro-3-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-Chloro-3-fluoroisonicotinic acid | 2-chloro-3-fluoro-isonicotinic acid | FT-0657720 | STL146771 | 2-chloro-3-fluoro-4-carboxypyridine | Ethanone, 1-(2-pyrimidinyl) | NWNWBLRKHOVSEL-UHFFFAOYSA-N | J-508656 | 2-Chloro-3-fluoroisonicotinic acid;2-Chloro-3-

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488193894
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193894
• Canonical Smiles: C1=CN=C(C(=C1C(=O)O)F)Cl
• IUPAC Name: 2-chloro-3-fluoropyridine-4-carboxylic acid
• InChIKey: NWNWBLRKHOVSEL-UHFFFAOYSA-N
• INCHI: 1S/C6H3ClFNO2/c7-5-4(8)3(6(10)11)1-2-9-5/h1-2H,(H,10,11)
• Isomeric SMILES: C1=CN=C(C(=C1C(=O)O)F)Cl
• WGK Germany: 3
• Molecular Weight: 175.54
• Reaxy-Rn: 14198418
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14198418&ln=

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 2-halopyridines Aryl chlorides Aryl fluorides Vinylogous halides Heteroaromatic compounds Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - 1-carboxy-2-haloaromatic compound - Polyhalopyridine - 2-halopyridine - Aryl chloride - Aryl fluoride - Aryl halide - Heteroaromatic compound - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - 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: 175.540 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 174.984 Da
• Monoisotopic Mass: 174.984 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 167.000
• 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