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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…

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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%)

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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.

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