6-Chloronicotinoyl Chloride - ≥98% , CAS No.58757-38-3

CAS: 58757-38-3 Cat. No.: C113581 Molecular Weight: 176 EC Number: 611-746-7

GRADE & PURITY ≥98%

Synonyms

5-Methyl-1,3,4-oxadiazole-2-carboxylicacidpotassiumsalt | 6-Chloropyrid-3-ylcarbonyl chloride | EN300-201112 | 6-Chloronicotinoyl chloride, 97% | InChI=1/C6H3Cl2NO/c7-5-2-1-4(3-9-5)6(8)10/h1-3H | 2G-399S | 6-chloro-3-pyridinecarbonyl chloride | C1726 | 6-

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

5-Methyl-1, 3, 4-oxadiazole-2-carboxylicacidpotassiumsalt | 6-Chloropyrid-3-ylcarbonyl chloride | EN300-201112 | 6-Chloronicotinoyl chloride, 97% | InChI=1/C6H3Cl2NO/c7-5-2-1-4(3-9-5)6(8)10/h1-3H | 2G-399S | 6-chloro-3-pyridinecarbonyl chloride | C1726 | 6-

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=NC=C1C(=O)Cl)Cl
• IUPAC Name: 6-chloropyridine-3-carbonyl chloride
• InChIKey: FMEBIWNKYZUWFV-UHFFFAOYSA-N
• INCHI: 1S/C6H3Cl2NO/c7-5-2-1-4(3-9-5)6(8)10/h1-3H
• Isomeric SMILES: C1=CC(=NC=C1C(=O)Cl)Cl
• UN Number: 3261
• Molecular Weight: 176
• Reaxy-Rn: 115927
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=115927&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 and derivatives
• Alternative Parents: 2-halopyridines Aryl chlorides Heteroaromatic compounds Azacyclic compounds Acyl chlorides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid or derivatives - 2-halopyridine - Aryl chloride - Aryl halide - Heteroaromatic compound - Azacycle - Acyl halide - Acyl chloride - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. These are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof.
• 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

• Solubility: Soluble in Toluene
• Sensitivity: Moisture Sensitive
• Boil Point(°C): 85 °C/3 mmHg
• Melt Point(°C): 51°C
• Molecular Weight: 176.000 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 174.959 Da
• Monoisotopic Mass: 174.959 Da
• Topological Polar Surface Area: 30.000 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

References

1. Linlin Cui, Li Zhao, Guanghuan Shen, Dahai Yu, Tian Yuan, Yingyu Zhang, Bo Yang.  (2024)  Antitumor Mechanism and Therapeutic Potential of Cordycepin Derivatives.  MOLECULES,  29  (2): (483).  [PMID:38257396] [10.3390/molecules29020483]

2. Zhefei Zhao, Linlin Zhang, Minghao Chen, Ruopeng Yu, Xuyao Yao, Yinghua Xu, Youqun Chu, Xinbiao Mao, Huajun Zheng.  (2024)  Oxygen-Controlled Electrocatalysis for Selective Dechlorination of 2-Chloro-5-Trichloromethyl Pyridine on Activated Ag Electrode.  JOURNAL OF THE ELECTROCHEMICAL SOCIETY,  171  (9): (096505).  [PMID:] [10.1149/1945-7111/ad7534]

3. Tong Gong, Yan Jin, Hongmei Zhu, Zeying Cheng, Hong Fang, Ning Xu, Fanting Zhao, Yingqian Liu, Peng Chen.  (2026)  Repurposing dronedarone for colorectal cancer therapeutic via suppression of the AKT/ERK signaling pathways.  BIOCHEMICAL PHARMACOLOGY,      [PMID:41548816] [10.1016/j.bcp.2026.117715]