Benzonitrile, 4-iodo-3-methyl-


Chemical Name: Benzonitrile, 4-iodo-3-methyl-
CAS Number: 42872-85-5
Product Number: AG003LKD(AGN-PC-0NJEAR)
Synonyms:
MDL No:
Molecular Formula: C8H6IN
Molecular Weight: 243.0444

Identification/Properties


Properties
MP:
73-75℃(Solv: ethanol (64-17-5))
Form:
Solid
Computed Properties
Molecular Weight:
243.047g/mol
XLogP3:
2.7
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptor Count:
1
Rotatable Bond Count:
0
Exact Mass:
242.954g/mol
Monoisotopic Mass:
242.954g/mol
Topological Polar Surface Area:
23.8A^2
Heavy Atom Count:
10
Formal Charge:
0
Complexity:
158
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
1
Compound Is Canonicalized:
Yes

Safety Information


GHS Pictogram:
Signal Word:
Danger
UN#:
3439
Hazard Statements:
H301+H311+H331-H315-H319
Precautionary Statements:
P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405
Class:
6.1
Packing Group:

NMR Spectrum


Other Analytical Data


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Chemical Structure



4-Iodo-3-methylbenzonitrile, also known by its chemical formula C8H6IN, is a versatile organic compound that finds application in various chemical synthesis processes. One of the key uses of this compound in chemical synthesis is as a building block in the creation of complex organic molecules. With its unique structure and reactivity, 4-Iodo-3-methylbenzonitrile serves as a valuable intermediate in the synthesis of pharmaceuticals, agrochemicals, and other fine chemicals.In organic synthesis, 4-Iodo-3-methylbenzonitrile can be used as a starting material for the preparation of substituted benzonitrile derivatives. By undergoing different reactions such as substitution, reduction, or coupling reactions, this compound can be further modified to introduce different functional groups to the molecule, leading to the creation of a wide range of structurally diverse compounds.Due to its Iodo and methyl substituents, 4-Iodo-3-methylbenzonitrile offers selectivity and control over reaction pathways, making it a valuable tool for chemists seeking to tailor specific molecular structures. Its presence in a synthesis scheme can enable the formation of new carbon-carbon or carbon-heteroatom bonds, allowing for the construction of intricate molecular frameworks with precise control over stereochemistry.Furthermore, the ease of handling and stability of 4-Iodo-3-methylbenzonitrile make it a convenient and reliable reagent in laboratory settings. Its compatibility with common solvents and reaction conditions further enhances its utility in organic transformations. Chemists often utilize this compound to introduce key functionalities or structural motifs into target molecules, enabling the efficient and streamlined synthesis of complex organic compounds with high yields and purity.