Methyl 2-Chloro-6-methylisonicotinate - ≥97%(GC) , CAS No.3998-90-1

CAS: 3998-90-1 Cat. No.: M157923 Molecular Weight: 185.61 EC Number: 627-727-1

GRADE & PURITY ≥97%(GC)

Synonyms

M2239 | AC-23148 | AB17061 | 2-Chloro-6-methylisonicotinic Acid Methyl Ester | 2-chloro-6-methyl-isonicotinic acid methyl ester | PS-6097 | Methyl 2-chloro-6-methylpyridine-4-carboxylate, 97% | methyl-2-chloro-6-methylpyridine-4-carboxylate | 2-chloro-6-p

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

M2239 | AC-23148 | AB17061 | 2-Chloro-6-methylisonicotinic Acid Methyl Ester | 2-chloro-6-methyl-isonicotinic acid methyl ester | PS-6097 | Methyl 2-chloro-6-methylpyridine-4-carboxylate, 97% | methyl-2-chloro-6-methylpyridine-4-carboxylate | 2-chloro-6-p

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488193151
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193151
• Canonical Smiles: CC1=CC(=CC(=N1)Cl)C(=O)OC
• IUPAC Name: methyl 2-chloro-6-methylpyridine-4-carboxylate
• InChIKey: BDWMGYZSQKGUFA-UHFFFAOYSA-N
• INCHI: 1S/C8H8ClNO2/c1-5-3-6(8(11)12-2)4-7(9)10-5/h3-4H,1-2H3
• Isomeric SMILES: CC1=CC(=CC(=N1)Cl)C(=O)OC
• WGK Germany: 3
• Molecular Weight: 185.61
• Reaxy-Rn: 131425
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=131425&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: Methylpyridines 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 - Methylpyridine - 2-halopyridine - Aryl chloride - Aryl halide - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - 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: Soluble in Methanol
• Boil Point(°C): 124.5℃
• Melt Point(°C): 60℃
• Molecular Weight: 185.610 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 185.024 Da
• Monoisotopic Mass: 185.024 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 174.000
• 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