1-AZIDO-4-IODOBENZENE SOLUTION , CAS No.53694-87-4

CAS: 53694-87-4 Cat. No.: A701486 Molecular Weight: 245.02 EC Number: 663-490-0 PubChem CID: 3016836

Storage

Room temperature

Specifications

Storage

Room temperature

Product Properties

• ALogP: 3.2

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1N=[N+]=[N-])I
• IUPAC Name: 1-azido-4-iodobenzene
• InChIKey: FJOKWWVZXVTOIR-UHFFFAOYSA-N
• INCHI: 1S/C6H4IN3/c7-5-1-3-6(4-2-5)9-10-8/h1-4H
• Isomeric SMILES: C1=CC(=CC=C1N=[N+]=[N-])I
• PubChem CID: 3016836
• Molecular Weight: 245.02

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylazides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylazides
• Alternative Parents: Iodobenzenes Aryl iodides Azo imides Azo compounds Organopnictogen compounds Organoiodides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylazide - Iodobenzene - Halobenzene - Aryl iodide - Aryl halide - Azo imide - Azo compound - 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 phenylazides. These are compounds containing a phenylazide moiety, which consists of a linear azide substituent attached to a phenyl group.
• 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

• Molecular Weight: 245.020 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 244.945 Da
• Monoisotopic Mass: 244.945 Da
• Topological Polar Surface Area: 14.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 145.000
• 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