Methyl 3-iodo-4-phenoxybenzoate - ≥97% , CAS No.100725-29-9

CAS: 100725-29-9 Cat. No.: M1352272 Molecular Weight: 354.13 PubChem CID: 1012806

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=C(C=C1)OC2=CC=CC=C2)I
• IUPAC Name: methyl 3-iodo-4-phenoxybenzoate
• InChIKey: GVEOVGCAYLUZEZ-UHFFFAOYSA-N
• INCHI: 1S/C14H11IO3/c1-17-14(16)10-7-8-13(12(15)9-10)18-11-5-3-2-4-6-11/h2-9H,1H3
• Isomeric SMILES: COC(=O)C1=CC(=C(C=C1)OC2=CC=CC=C2)I
• PubChem CID: 1012806
• Molecular Weight: 354.13

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Benzoic acid esters 3-halobenzoic acids and derivatives Phenoxy compounds Phenol ethers Benzoyl derivatives Iodobenzenes Aryl iodides Methyl esters Monocarboxylic acids and derivatives Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoate ester - Benzoic acid or derivatives - Phenoxy compound - Phenol ether - Benzoyl - Iodobenzene - Halobenzene - Aryl halide - Aryl iodide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organoiodide - Organooxygen compound - Hydrocarbon derivative - Organohalogen compound - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

• Molecular Weight: 354.140 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 353.975 Da
• Monoisotopic Mass: 353.975 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 276.000
• 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