Methyl 4-iodophenylacetate - ≥98% , CAS No.63349-52-0

CAS: 63349-52-0 Cat. No.: M589746 Molecular Weight: 276.07

GRADE & PURITY ≥98%

Synonyms

SCHEMBL829305 | A917578 | IYIVBGQBEMSRLO-UHFFFAOYSA-N | MFCD09752980 | 4-IODPHENYLACETIC ACID METHYL ESTER | 4-iodophenyl acetic acid methyl ester | 4-iodo phenyl acetic acid methyl ester | DTXSID30439006 | methyl-(4-iodophenyl)-acetate | methyl(4-iodophe

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL829305 | A917578 | IYIVBGQBEMSRLO-UHFFFAOYSA-N | MFCD09752980 | 4-IODPHENYLACETIC ACID METHYL ESTER | 4-iodophenyl acetic acid methyl ester | 4-iodo phenyl acetic acid methyl ester | DTXSID30439006 | methyl-(4-iodophenyl)-acetate | methyl(4-iodophe

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 508813301
• Canonical Smiles: COC(=O)CC1=CC=C(C=C1)I
• IUPAC Name: methyl 2-(4-iodophenyl)acetate
• InChIKey: IYIVBGQBEMSRLO-UHFFFAOYSA-N
• INCHI: 1S/C9H9IO2/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3
• Isomeric SMILES: COC(=O)CC1=CC=C(C=C1)I
• Molecular Weight: 276.07
• Reaxy-Rn: 2613993
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2613993&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Iodobenzenes
• Alternative Parents: Aryl iodides Methyl esters Monocarboxylic acids and derivatives Organoiodides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Iodobenzene - Aryl iodide - Aryl halide - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organoiodide - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as iodobenzenes. These are aromatic compounds containing one or more iodine atoms attached to a benzene.
• 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: 276.070 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 275.965 Da
• Monoisotopic Mass: 275.965 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 151.000
• 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