Iodobenzene - ≥99% , CAS No.591-50-4

CAS: 591-50-4 Cat. No.: I104582 Formula: C₆H₅I Molecular Weight: 204.01 Beilstein Registry Number: 1446140 EC Number: 209-719-6

GRADE & PURITY ≥99%

Synonyms

I0050 | 4-iodobenzene | AMY10020 | UNII-9HK5L7YBBR | C6H5I | 3-iodobenzene | FT-0670366 | PHENYLIODIDE | phenyl-iodide | iodiobenzene | NSC9244 | NSC-9244 | BCP22486 | HSDB 7859 | DB02252 | IODOPHENYL | Iodinebenzol | AI3-16898 | DTXSID8060452 | NSC 9244

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

I0050 | 4-iodobenzene | AMY10020 | UNII-9HK5L7YBBR | C6H5I | 3-iodobenzene | FT-0670366 | PHENYLIODIDE | phenyl-iodide | iodiobenzene | NSC9244 | NSC-9244 | BCP22486 | HSDB 7859 | DB02252 | IODOPHENYL | Iodinebenzol | AI3-16898 | DTXSID8060452 | NSC 9244

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

Pubchem Sid

504752162

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752162

Canonical Smiles

C1=CC=C(C=C1)I

IUPAC Name

iodobenzene

InChIKey

SNHMUERNLJLMHN-UHFFFAOYSA-N

INCHI

1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H

Isomeric SMILES

C1=CC=C(C=C1)I

WGK Germany

3

RTECS

DA3390000

Molecular Weight

204.01

Beilstein

1446140

Reaxy-Rn

1446140

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1446140&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 Organoiodides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Iodobenzene - Aryl iodide - Aryl halide - Hydrocarbon derivative - Organoiodide - Organohalogen compound - 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in ethanol, chloroform, ether, and DMSO (slightly). Insoluble in water.
• Sensitivity: Light sensitive.
• Refractive Index: 1.62
• Flash Point(°F): 170.6 °F
• Flash Point(°C): 77 °C
• Boil Point(°C): 188°C
• Melt Point(°C): -29°C
• Molecular Weight: 204.010 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 203.944 Da
• Monoisotopic Mass: 203.944 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 46.100
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 591-50-4, the molecular formula is C6H5I, and the molecular weight is 204.01 g/mol. InChIKey SNHMUERNLJLMHN-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.