3-Chloro-5-fluoroisonicotinic acid - ≥98% , CAS No.514798-03-9

CAS: 514798-03-9 Cat. No.: C589323 Molecular Weight: 175.54 EC Number: 849-885-2

GRADE & PURITY ≥98%

Synonyms

MFCD13185823 | SY322756 | DTXSID40450020 | AB66801 | AKOS016008265 | SCHEMBL16135687 | 3-chloro-5-fluoropyridine-4-carboxylic acid | EN300-122812 | AS-10492 | 3-Chloro-5-fluoroisonicotinic acid | A905272 | 3-CHLORO-5-FLUORO-4-PYRIDINECARBOXYLIC ACID

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

MFCD13185823 | SY322756 | DTXSID40450020 | AB66801 | AKOS016008265 | SCHEMBL16135687 | 3-chloro-5-fluoropyridine-4-carboxylic acid | EN300-122812 | AS-10492 | 3-Chloro-5-fluoroisonicotinic acid | A905272 | 3-CHLORO-5-FLUORO-4-PYRIDINECARBOXYLIC ACID

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Pubchem Sid: 504765801
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765801
• Canonical Smiles: C1=C(C(=C(C=N1)Cl)C(=O)O)F
• IUPAC Name: 3-chloro-5-fluoropyridine-4-carboxylic acid
• InChIKey: APKYTXKVPCYUOG-UHFFFAOYSA-N
• INCHI: 1S/C6H3ClFNO2/c7-3-1-9-2-4(8)5(3)6(10)11/h1-2H,(H,10,11)
• Isomeric SMILES: C1=C(C(=C(C=N1)Cl)C(=O)O)F
• Alternate CAS: 514798-03-9
• Molecular Weight: 175.54
• Reaxy-Rn: 9322978
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9322978&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 Aryl fluorides Aryl chlorides Vinylogous halides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - 1-carboxy-2-haloaromatic compound - Polyhalopyridine - Aryl chloride - Aryl fluoride - Aryl halide - Heteroaromatic compound - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic nitrogen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen 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: 1.100
• 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