Methyl 3-(2-chloro-4-iodopyridin-3-yl)acrylate - ≥95% , CAS No.1142191-73-8

CAS: 1142191-73-8 Cat. No.: M166075 Molecular Weight: 323.51 PubChem CID: 46736830

GRADE & PURITY ≥95%

Synonyms

methyl (E)-3-(2-chloro-4-iodopyridin-3-yl)prop-2-enoate | methyl (2E)-3-(2-chloro-4-iodopyridin-3-yl)prop-2-enoate | Methyl 3-(2-chloro-4-iodopyridin-3-yl)acrylate | Methyl 3-(2-chloro-4-iodopyridin-3-yl)acrylate, AldrichCPR | Methyl3-(2-chloro-4-iodopyri

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

methyl (E)-3-(2-chloro-4-iodopyridin-3-yl)prop-2-enoate | methyl (2E)-3-(2-chloro-4-iodopyridin-3-yl)prop-2-enoate | Methyl 3-(2-chloro-4-iodopyridin-3-yl)acrylate | Methyl 3-(2-chloro-4-iodopyridin-3-yl)acrylate, AldrichCPR | Methyl3-(2-chloro-4-iodopyri

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C=CC1=C(C=CN=C1Cl)I
• IUPAC Name: methyl (E)-3-(2-chloro-4-iodopyridin-3-yl)prop-2-enoate
• InChIKey: PFURSIHBCIIRFW-NSCUHMNNSA-N
• INCHI: 1S/C9H7ClINO2/c1-14-8(13)3-2-6-7(11)4-5-12-9(6)10/h2-5H,1H3/b3-2+
• Isomeric SMILES: COC(=O)/C=C/C1=C(C=CN=C1Cl)I
• WGK Germany: 3
• PubChem CID: 46736830
• Molecular Weight: 323.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Halopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Polyhalopyridines
• Alternative Parents: 2-halopyridines Fatty acid esters Aryl chlorides Aryl iodides Enoate esters Methyl esters Heteroaromatic compounds Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Organochlorides Organoiodides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polyhalopyridine - 2-halopyridine - Fatty acid ester - Aryl chloride - Aryl halide - Aryl iodide - Fatty acyl - Heteroaromatic compound - Methyl ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organoiodide - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.
• 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

• Molecular Weight: 323.510 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 322.921 Da
• Monoisotopic Mass: 322.921 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 235.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1