Your cart is currently empty!

Atomfair 3-Iodo-4-methylbenzonitrile C8H6IN CAS 42872-79-7
3-Iodo-4-methylbenzonitrile (CAS No. 42872-79-7) is a high-purity halogenated aromatic nitrile compound with the molecular formula C8H6IN . This off-white to pale yellow crystalline powder is a versatile building block in organic synthesis, particularly in pharmaceutical and agrochemical research. With a molecular weight of 243.05 g/mol, it offers excellent reactivity for cross-coupling reactions such as Suzuki-Miyaura and Buchwald-Hartwig aminations. The compound is characterized by its iodine substituent at the 3-position and a nitrile group at the 1-position of the benzene ring, making it particularly valuable for creating complex molecular architectures. Packaged under inert gas to ensure stability, our product is rigorously…
Description
3-Iodo-4-methylbenzonitrile (CAS No. 42872-79-7) is a high-purity halogenated aromatic nitrile compound with the molecular formula C8H6IN. This off-white to pale yellow crystalline powder is a versatile building block in organic synthesis, particularly in pharmaceutical and agrochemical research. With a molecular weight of 243.05 g/mol, it offers excellent reactivity for cross-coupling reactions such as Suzuki-Miyaura and Buchwald-Hartwig aminations. The compound is characterized by its iodine substituent at the 3-position and a nitrile group at the 1-position of the benzene ring, making it particularly valuable for creating complex molecular architectures. Packaged under inert gas to ensure stability, our product is rigorously tested by HPLC and NMR to guarantee ≥98% purity. Suitable for use in medicinal chemistry, material science, and as a precursor for liquid crystals or OLED materials.
Properties
- CAS Number: 42872-79-7
- Complexity: 158
- IUPAC Name: 3-iodo-4-methyl-benzonitrile
- InChI: InChI=1S/C8H6IN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
- InChI Key: YGXPQBKQVKASBM-UHFFFAOYSA-N
- Exact Mass: 242.95450
- Molecular Formula: C8H6IN
- Molecular Weight: 243.04
- SMILES: CC1=C(C=C(C=C1)C#N)I
- Topological: 23.8
- Monoisotopic Mass: 242.95450
- Synonyms: 3-Iodo-4-methylbenzonitrile, 42872-79-7, DTXSID10478155, DTXCID80428965, 627-433-3, Benzonitrile,3-iodo-4-methyl-, MFCD06797817, 3-iodo-4-methyl-benzonitrile, SCHEMBL171718, YGXPQBKQVKASBM-UHFFFAOYSA-N, 3-Iodo-4-methylbenzonitrile, 97%, AKOS015889306, FI55738, PS-11831, DB-027526, CS-0119963, F82669
Application
3-Iodo-4-methylbenzonitrile serves as a key intermediate in palladium-catalyzed cross-coupling reactions for synthesizing biaryl compounds in drug discovery. The iodine moiety enables efficient functionalization of the aromatic ring, while the nitrile group provides a handle for further derivatization. Researchers utilize this compound in the development of kinase inhibitors and other small molecule therapeutics. Its methyl substitution pattern makes it particularly useful for studying steric effects in molecular recognition.
Safety and Hazards
GHS Hazard Statements
- H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
- H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statements
- P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501
Hazard Classes and Categories
- Acute Tox. 4 (100%)
- Eye Irrit. 2 (97.5%)
If you are interested or have any questions, please contact us at support@atomfair.com
Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.
Disclaimer
Intended Use & Restrictions
This product is sold exclusively for laboratory research, analytical testing, or non-commercial purposes.
- Strictly prohibited: Resale, repackaging, or formulation into commercial products.
- Not approved for human/animal use, diagnostics, or manufacturing (including pharmaceuticals, agrochemicals, or consumer goods).
Patent & Regulatory Compliance
Certain molecules may be protected by active patents or regulatory restrictions.
- Buyers must independently verify patent status (e.g., via USPTO/EPO/CNIPA) and comply with local laws.
- Atomfair LLC does not provide legal assurances regarding patent non-infringement or jurisdictional compliance.
Liability Release
By purchasing, the buyer agrees to:
- Use this product only as permitted by law.
- Indemnify Atomfair LLC against all claims arising from misuse, patent infringement, or regulatory violations.
Only logged in customers who have purchased this product may leave a review.
Related products
-
Atomfair (3-Methoxyphenyl)boronic acid C7H9BO3 CAS 10365-98-7
-
Atomfair (9-Phenyl-9H-carbazol-2-yl)boronic acid C18H14BNO2 CAS 1001911-63-2
-
Atomfair (S)-(-)-1-Benzyl-3-pyrrolidinol C11H15NO CAS 101385-90-4
-
Atomfair (S)-2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido)-4-morpholinobutanoic acid C17H28N4O4S CAS 1004316-92-0
-
Atomfair 1-(4-(Phenylthio)phenyl)ethan-1-one C14H12OS CAS 10169-55-8
Reviews
There are no reviews yet.