Ethyl α-Iodophenylacetate - ≥97% , CAS No.78489-65-3

CAS: 78489-65-3 Cat. No.: E156366 Formula: C₁₀H₁₁IO₂ Molecular Weight: 290.1 EC Number: 834-033-4

GRADE & PURITY ≥97%

Synonyms

2-Iodo-2-phenylacetic Acid Ethyl Ester|ethyl 2-iodo-2-phenylacetate|Ethyl alpha-Iodophenylacetate|alpha-Iodophenylacetic Acid Ethyl Ester|Ethylalpha-Iodophenylacetate|α-Iodophenylacetic Acid Ethyl Ester

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2-Iodo-2-phenylacetic Acid Ethyl Ester | ethyl 2-iodo-2-phenylacetate | Ethyl alpha-Iodophenylacetate | alpha-Iodophenylacetic Acid Ethyl Ester | Ethylalpha-Iodophenylacetate | α-Iodophenylacetic Acid Ethyl Ester

Specifications & Purity

≥97%

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

Canonical Smiles

CCOC(=O)C(C1=CC=CC=C1)I

IUPAC Name

ethyl 2-iodo-2-phenylacetate

InChIKey

GFYUBPKXVMWINH-UHFFFAOYSA-N

INCHI

1S/C10H11IO2/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3

Isomeric SMILES

CCOC(=O)C(C1=CC=CC=C1)I

Molecular Weight

290.1

Reaxy-Rn

6859197

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6859197&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Alpha-halocarboxylic acid derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organoiodides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl iodides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Alpha-halocarboxylic acid or derivatives - Alpha-halocarboxylic acid derivative - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organoiodide - Organohalogen compound - Carbonyl group - Alkyl iodide - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of 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

• Sensitivity: Light Sensitive,Heat Sensitive
• Refractive Index: 1.58
• Flash Point(°C): 137 °C
• Molecular Weight: 290.100 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 289.98 Da
• Monoisotopic Mass: 289.98 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 164.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 78489-65-3, the molecular formula is C10H11IO2, and the molecular weight is 290.1 g/mol. InChIKey GFYUBPKXVMWINH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.