2-Chloroisonicotinic Acid - ≥97% , CAS No.6313-54-8

CAS: 6313-54-8 Cat. No.: C101720 Formula: C₆H₄ClNO₂ Molecular Weight: 157.55 EC Number: 613-143-4

GRADE & PURITY ≥97%

Synonyms

2-chloro-pyridine-4-carboxylic acid | 2-Chloropyridine-4-carboxylic acid | DTXSID60284985 | EU-0000737 | 2-Chloroisonicotinicacid | NSC 40139 | 2-Propanone, 1-(alpha,alpha,alpha-trifluoro-m-tolyl)- | J-400296 | SB10308 | STR06289 | F0001-1716 | Z135302154

Storage

Room temperature

Shipped In

Normal

Overview

2-Chloropyridine-4-carboxylic acid may be used to synthesize 11-oxo-11 H-pyrido[2,1-b]quinazoline-7-carboxylic acid1 and 3-oxospiro[(aza)isobenzofuran-1(3H),1′-cyclohexane]-4′-carboxamide derivatives.
Used in monocomposite films

Specifications

Synonyms

2-chloro-pyridine-4-carboxylic acid | 2-Chloropyridine-4-carboxylic acid | DTXSID60284985 | EU-0000737 | 2-Chloroisonicotinicacid | NSC 40139 | 2-Propanone, 1-(alpha,alpha,alpha-trifluoro-m-tolyl)- | J-400296 | SB10308 | STR06289 | F0001-1716 | Z135302154

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488188894
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188894
• Canonical Smiles: C1=CN=C(C=C1C(=O)O)Cl
• IUPAC Name: 2-chloropyridine-4-carboxylic acid
• InChIKey: QXCOHSRHFCHCHN-UHFFFAOYSA-N
• INCHI: 1S/C6H4ClNO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H,9,10)
• Isomeric SMILES: C1=CN=C(C=C1C(=O)O)Cl
• WGK Germany: 3
• Molecular Weight: 157.55
• Reaxy-Rn: 115861
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=115861&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: 2-halopyridines Aryl chlorides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - 2-halopyridine - Aryl chloride - Aryl halide - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - 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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 246°C
• Molecular Weight: 157.550 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 156.993 Da
• Monoisotopic Mass: 156.993 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 140.000
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 6313-54-8, the molecular formula is C6H4ClNO2, and the molecular weight is 157.55 g/mol. InChIKey QXCOHSRHFCHCHN-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.