Methyl 2,6-dichloropyridine-4-carboxylate - ≥97% , CAS No.42521-09-5

CAS: 42521-09-5 Cat. No.: M133439 Molecular Weight: 206.03 EC Number: 255-868-5

GRADE & PURITY ≥97%

Synonyms

AC-14634 | STK783532 | 4-Pyridinecarboxylicacid,2,6-dichloro-,methyl ester | Methyl 2,6-dichloroisonicotinate # | XSKGHSUHOYEBTK-UHFFFAOYSA- | methyl 2, 6-dichloro-isonicotinate | 2,6-bis(chloranyl)-7H-purine | J-400982 | 2,6-dichloroisonicotinic acid met

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AC-14634 | STK783532 | 4-Pyridinecarboxylicacid, 2, 6-dichloro-, methyl ester | Methyl 2, 6-dichloroisonicotinate # | XSKGHSUHOYEBTK-UHFFFAOYSA- | methyl 2, 6-dichloro-isonicotinate | 2, 6-bis(chloranyl)-7H-purine | J-400982 | 2, 6-dichloroisonicotinic acid met

Specifications & Purity

≥97%

Storage

Store at 2-8°C

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: 504756180
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756180
• Canonical Smiles: COC(=O)C1=CC(=NC(=C1)Cl)Cl
• IUPAC Name: methyl 2,6-dichloropyridine-4-carboxylate
• InChIKey: XSKGHSUHOYEBTK-UHFFFAOYSA-N
• INCHI: 1S/C7H5Cl2NO2/c1-12-7(11)4-2-5(8)10-6(9)3-4/h2-3H,1H3
• Isomeric SMILES: COC(=O)C1=CC(=NC(=C1)Cl)Cl
• WGK Germany: 3
• Molecular Weight: 206.03
• Reaxy-Rn: 143345
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=143345&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 Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Polyhalopyridine - 2-halopyridine - Aryl chloride - Aryl halide - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - 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

• Solubility: Sparingly Soluble (0.13 g/L) (25°C)
• Melt Point(°C): 80-84°C
• Molecular Weight: 206.020 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 204.97 Da
• Monoisotopic Mass: 204.97 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 12
• 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