2-Iodophenylacetonitrile - ≥97% , CAS No.40400-15-5

CAS: 40400-15-5 Cat. No.: I170176 Formule: IC₆H₄CH₂CN Poids moléculaire: 243.04 Numéro CE: 627-729-2

GRADE & PURITY ≥97%

Synonyms

Benzeneacetonitrile, 2-iodo- | MFCD00040888 | SCHEMBL533864 | (2-iodo-phenyl)-acetonitrile | 2-(2-iodophenyl)acetonitrile | o-Iodobenzyl cyanide | A825092 | 1-(5-Iodonaphthalene-1-sulfonyl)-1H-hexahydro-1,4-diazepinehydrochloride | DTXSID40402882 | 2-Iodo

Storage

Store at 2-8°C

Shipped In

Wet ice

Vue d’ensemble

Product Describtion:

2-Iodophenylacetonitrile is a 2-aryl substituted nitrile. It reacts with lactams to form ring-fused isoquinolinones via palladium-catalyzed carboxamidation in tandem with aldol condensation.

Product Application:

2-Iodophenylacetonitrile may be used in the preparation of:

2?-aminobiphen-2-ylacetonitrile

ethyl (2-iodophenyl)iminoacetate hydrochloride

3,4-disubstituted 2-naphthalenamines

It may also be used in the preparation of the following nitriles:

2-(2-iodophenyl)-2-methylpropanenitrile

1-(2-iodophenyl)cyclopentanecarbonitrile

5-bromo-2-(2-iodophenyl)pentanenitrile

2-(2-iodophenyl)-2-propylpentanenitrile

1-(2-iodophenyl)cyclohexanecarbonitrile

1-(2-Iodophenyl)cyclopropanecarbonitrile

Specifications

Synonymes

Benzeneacetonitrile, 2-iodo- | MFCD00040888 | SCHEMBL533864 | (2-iodo-phenyl)-acetonitrile | 2-(2-iodophenyl)acetonitrile | o-Iodobenzyl cyanide | A825092 | 1-(5-Iodonaphthalene-1-sulfonyl)-1H-hexahydro-1,4-diazepinehydrochloride | DTXSID40402882 | 2-Iodo

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥97%

Noms et identifiants

• Pubchem Sid: 488194856
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194856
• Sourires canoniques: C1=CC=C(C(=C1)CC#N)I
• IUPAC Name: 2-(2-iodophenyl)acetonitrile
• InChIKey: FPSGTRJUQLYLHE-UHFFFAOYSA-N
• INCHI: 1S/C8H6IN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2
• Isomères SMILES: C1=CC=C(C(=C1)CC#N)I
• WGK Allemagne: 3
• Poids moléculaire: 243.04
• Reaxy-Rn: 2083106
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2083106&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzyl cyanides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzyl cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl cyanides
• Alternative Parents: Iodobenzenes Aryl iodides Nitriles Organopnictogen compounds Organoiodides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl-cyanide - 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 benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by 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

Propriétés chimiques et physiques

• Indice de réfraction: 1.617
• Point d'éclair (°F): 230 °F
• Point d'éclair (°C): 110 °C
• Point d'ébullition (°C): 139-140°/13mm
• Poids moléculaire: 243.040 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 242.954 Da
• Monoisotopic Mass: 242.954 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 147.000
• 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

Foire aux 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 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. 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 40400-15-5, the molecular formula is C8H6IN, and the molecular weight is 243.04 g/mol. InChIKey FPSGTRJUQLYLHE-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.