Isonicotinoyl chloride hydrochloride - ≥95% , CAS No.39178-35-3

CAS: 39178-35-3 Cat. No.: I107934 Molecular Weight: 178.02 Beilstein Registry Number: 22,46 EC Number: 254-331-2

GRADE & PURITY ≥95%

Synonyms

AM20051141 | 4-Pyridinecarbonyl chloride, hydrochloride | A824440 | Bicyclo[2.2.1]hept-2-ene, 5-ethylidene-, cis | isonicotinoylchloride hydrochloride salt | NSC91025 | NSC-91025 | H11306 | pyridine-4 carbonyl chloride hydrochloride | EN300-1265378 | Ison

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AM20051141 | 4-Pyridinecarbonyl chloride, hydrochloride | A824440 | Bicyclo[2.2.1]hept-2-ene, 5-ethylidene-, cis | isonicotinoylchloride hydrochloride salt | NSC91025 | NSC-91025 | H11306 | pyridine-4 carbonyl chloride hydrochloride | EN300-1265378 | Ison

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CN=CC=C1C(=O)Cl.Cl
• IUPAC Name: pyridine-4-carbonyl chloride;hydrochloride
• InChIKey: BNTRVUUJBGBGLZ-UHFFFAOYSA-N
• INCHI: 1S/C6H4ClNO.ClH/c7-6(9)5-1-3-8-4-2-5;/h1-4H;1H
• Isomeric SMILES: C1=CN=CC=C1C(=O)Cl.Cl
• WGK Germany: 3
• Alternate CAS: 14254-57-0
• UN Number: 3261
• Molecular Weight: 178.02
• Beilstein: 22,46
• Reaxy-Rn: 3626052

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: Heteroaromatic compounds Azacyclic compounds Acyl chlorides Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid or derivatives - Heteroaromatic compound - Azacycle - Acyl halide - Acyl chloride - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen 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: Solubility in Water almost transparency;solubility methanol: soluble 50 mg/mL, clear to hazy, colorless to light yellow
• Sensitivity: Hygroscopic
• Melt Point(°C): 159-162°C
• Molecular Weight: 178.010 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 176.975 Da
• Monoisotopic Mass: 176.975 Da
• Topological Polar Surface Area: 30.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 110.000
• 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: 2

XLogP3

References

1. Bengui Zhang, Zhirong Yang, Qian Liu, Yixin Liu, Yanshi Fu, Xueting Zhang, Sinan Jiang, Xinyan Zhang, Enlei Zhang, Kangjun Wang, Guosheng Wang, Zhigang Zhang, Shouhai Zhang.  (2023)  Swelling-Induced Cross-Linked Pyridine-Containing Membranes with High Stability and Conductivity for Vanadium Redox Flow Batteries.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.3c02436]

2. Bengui Zhang, Minghui Zhao, Qian Liu, Xueting Zhang, Yanshi Fu, Enlei Zhang, Guosheng Wang, Zhigang Zhang, Xinchen Yuan, Shouhai Zhang.  (2021)  High performance membranes based on pyridine containing poly (aryl ether ketone ketone) for vanadium redox flow battery applications.  JOURNAL OF POWER SOURCES,      [PMID:] [10.1016/j.jpowsour.2021.230128]