4-Iodobenzonitrile - ≥98% , CAS No.3058-39-7

CAS: 3058-39-7 Cat. No.: I103578 Molecular Weight: 229.02 Beilstein Registry Number: 9(3)1445 EC Number: 608-503-2

GRADE & PURITY ≥98%

Synonyms

CL8216 | p-Iodobenzonitrile | p-iodo-benzonitrile | J-515571 | p-Cyanoiodobenzene | Benzonitrile, p-iodo- | 4-Iodobenzonitrile | MFCD00051310 | NSC87894 | NSC-87894 | FT-0634624 | I0661 | CHEBI:34477 | SY016999 | DTXSID3062819 | AC-22944 | AKOS005146080 |

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

CL8216 | p-Iodobenzonitrile | p-iodo-benzonitrile | J-515571 | p-Cyanoiodobenzene | Benzonitrile, p-iodo- | 4-Iodobenzonitrile | MFCD00051310 | NSC87894 | NSC-87894 | FT-0634624 | I0661 | CHEBI:34477 | SY016999 | DTXSID3062819 | AC-22944 | AKOS005146080 |

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488185272
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185272
• Canonical Smiles: C1=CC(=CC=C1C#N)I
• IUPAC Name: 4-iodobenzonitrile
• InChIKey: XOKDXPVXJWTSRM-UHFFFAOYSA-N
• INCHI: 1S/C7H4IN/c8-7-3-1-6(5-9)2-4-7/h1-4H
• Isomeric SMILES: C1=CC(=CC=C1C#N)I
• WGK Germany: 3
• UN Number: 3439
• Molecular Weight: 229.02
• Beilstein: 9(3)1445
• Reaxy-Rn: 2041519
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2041519&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Iodobenzenes Aryl iodides Nitriles Organopnictogen compounds Organoiodides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Iodobenzene - Halobenzene - Aryl iodide - Aryl halide - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organoiodide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

• Solubility: Insoluble in water.
• Sensitivity: Light sensitive.
• Melt Point(°C): 127°C
• Molecular Weight: 229.020 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 228.939 Da
• Monoisotopic Mass: 228.939 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 127.000
• 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

References

1. Jianqiang Zhang, Yongsheng Peng, Wenguang Leng, Yanan Gao, Feifei Xu, Jinling Chai.  (2016)  Nitrogen ligands in two-dimensional covalent organic frameworks for metal catalysis.  CHINESE JOURNAL OF CATALYSIS,      [PMID:] [10.1016/S1872-2067(15)61050-6]