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About This Item
Linear Formula:
IC6H4CN
CAS Number:
Molecular Weight:
229.02
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22
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Quality Level
Assay
97%
form
solid
mp
124-128 °C (lit.)
functional group
iodo
nitrile
SMILES string
Ic1ccc(cc1)C#N
InChI
1S/C7H4IN/c8-7-3-1-6(5-9)2-4-7/h1-4H
InChI key
XOKDXPVXJWTSRM-UHFFFAOYSA-N
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Application
4-Iodobenzonitrile may be used in the synthesis of the following:
- ethyl-4′-cyano-4-nitro[1,1′-biphenyl]-2-carboxylate via a multi-step reaction process
- 2-(4-cyanophenyl)tellurophene obtained via Stille coupling with tellurophene
- 2,5-bis(4-cyanophenyl)tellurophene obtained via Stille coupling with 2,5-bis(trimethylstannyl)tellurophene
- ethyl-4′-cyano-6-{[(E)-phenylmethylidene]amino}[1,1′-biphenyl]-3-carboxylate via a multi-step reaction process
Storage Class Code
11 - Combustible Solids
WGK
WGK 3
Flash Point(F)
Not applicable
Flash Point(C)
Not applicable
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
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The crystal structure of 4-iodobenzonitrile, which is monoclinic (space group I2/a) under ambient conditions, contains chains of molecules linked through C≡N···I halogen-bonds. The chains interact through CH···I, CH···N and π-stacking contacts. The crystal structure remains in the same phase up
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