2-Chloro-4-iodo-nicotinic acid methyl ester - ≥97% , CAS No.185041-05-8

CAS: 185041-05-8 Cat. No.: C478772 Molecular Weight: 297.48 EC Number: 801-117-7

GRADE & PURITY ≥97%

Synonyms

2-Chloro-4-iodo-nicotinic acid methyl ester, AldrichCPR | AS-61015 | FT-0646968 | AB17422 | 2-Chloro-4-iodo-nicotinic acid methyl ester | FXGPTKSMXUWJGO-UHFFFAOYSA-N | Methyl 2-hloro-4-odonicotinate | methyl 2-chloro-4-iodopyridine-3-carboxylate | DTXSID9

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

2-Chloro-4-iodo-nicotinic acid methyl ester, AldrichCPR | AS-61015 | FT-0646968 | AB17422 | 2-Chloro-4-iodo-nicotinic acid methyl ester | FXGPTKSMXUWJGO-UHFFFAOYSA-N | Methyl 2-hloro-4-odonicotinate | methyl 2-chloro-4-iodopyridine-3-carboxylate | DTXSID9

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488196856
• Canonical Smiles: COC(=O)C1=C(C=CN=C1Cl)I
• IUPAC Name: methyl 2-chloro-4-iodopyridine-3-carboxylate
• InChIKey: FXGPTKSMXUWJGO-UHFFFAOYSA-N
• INCHI: 1S/C7H5ClINO2/c1-12-7(11)5-4(9)2-3-10-6(5)8/h2-3H,1H3
• Isomeric SMILES: COC(=O)C1=C(C=CN=C1Cl)I
• WGK Germany: 3
• Molecular Weight: 297.48
• Reaxy-Rn: 7702946
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7702946&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 2-halopyridines Aryl chlorides Aryl iodides Vinylogous halides Heteroaromatic compounds Methyl esters Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organochlorides Organoiodides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Polyhalopyridine - 2-halopyridine - Aryl chloride - Aryl halide - Aryl iodide - Heteroaromatic compound - Methyl ester - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organonitrogen compound - Organoiodide - Organochloride - Organohalogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - 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

• Sensitivity: light sensitive
• Melt Point(°C): 81-85°C
• Molecular Weight: 297.480 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 296.905 Da
• Monoisotopic Mass: 296.905 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 179.000
• 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