Iodobenzene - ≥98% , CAS No.591-50-4

CAS: 591-50-4 Cat. No.: I104581 Molecular Weight: 204.01 Beilstein Registry Number: 1446140 EC Number: 209-719-6

GRADE & PURITY ≥98%

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

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181385
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181385
• 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

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