2-Iodo-3-pyridinyl 2,4-dichlorobenzenecarboxylate - ≥95% , CAS No.245039-47-8

CAS: 245039-47-8 Cat. No.: I936639 Molecular Weight: 393.99 PubChem CID: 1473347

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(N=C1)I)OC(=O)C2=C(C=C(C=C2)Cl)Cl
• IUPAC Name: (2-iodopyridin-3-yl) 2,4-dichlorobenzoate
• InChIKey: HTMJOWIBESENMS-UHFFFAOYSA-N
• INCHI: 1S/C12H6Cl2INO2/c13-7-3-4-8(9(14)6-7)12(17)18-10-2-1-5-16-11(10)15/h1-6H
• Isomeric SMILES: C1=CC(=C(N=C1)I)OC(=O)C2=C(C=C(C=C2)Cl)Cl
• PubChem CID: 1473347
• Molecular Weight: 393.99

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: 2-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Benzoyl derivatives Dichlorobenzenes 2-halopyridines Aryl chlorides Aryl iodides Vinylogous halides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Organochlorides Organoiodides Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoyl - 1,3-dichlorobenzene - 2-halopyridine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Aryl iodide - Pyridine - Heteroaromatic compound - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organochloride - Organoiodide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 393.990 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 392.882 Da
• Monoisotopic Mass: 392.882 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 306.000
• 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