Methyl 4-(4-iodophenoxy)benzoate - ≥98% , CAS No.21120-76-3

CAS: 21120-76-3 Cat. No.: M192023 Summenformel: C₁₄H₁₁IO₃ Molekulargewicht: 354.14

GRADE & PURITY ≥98%

Synonyms

DS-7066 | AC-18586 | C74011 | A879249 | Methyl4-(4-iodophenoxy)benzoate | C14H11IO3 | DTXSID90403203 | Methyl 4-(4-iodophenoxy)benzoate | WAA12076 | MFCD00496637 | AKOS003235601 | 4-(4-iodo-phenoxy)benzoic acid methyl ester | 4-(4-Iodo-phenoxy)-benzoic ac

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

DS-7066 | AC-18586 | C74011 | A879249 | Methyl4-(4-iodophenoxy)benzoate | C14H11IO3 | DTXSID90403203 | Methyl 4-(4-iodophenoxy)benzoate | WAA12076 | MFCD00496637 | AKOS003235601 | 4-(4-iodo-phenoxy)benzoic acid methyl ester | 4-(4-Iodo-phenoxy)-benzoic ac

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

COC(=O)C1=CC=C(C=C1)OC2=CC=C(C=C2)I

IUPAC Name

methyl 4-(4-iodophenoxy)benzoate

InChIKey

GYYOBKIQEKKCMS-UHFFFAOYSA-N

INCHI

1S/C14H11IO3/c1-17-14(16)10-2-6-12(7-3-10)18-13-8-4-11(15)5-9-13/h2-9H,1H3

Isomere SMILES

COC(=O)C1=CC=C(C=C1)OC2=CC=C(C=C2)I

Molekulargewicht

354.14

Reaxy-Rn

3097208

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3097208&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Benzoic acid esters 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 - Benzoate ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Iodobenzene - Halobenzene - Aryl halide - Aryl iodide - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organooxygen compound - Organoiodide - Organohalogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 354.140 g/mol
• XLogP3: 4.500
• 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: 266.000
• 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