Description

4-Iodo-3-nitrobenzonitrile (CAS No. 101420-79-5) is a high-purity aromatic compound with the molecular formula C₇H₃IN₂O₂. This yellow to pale brown crystalline powder is a versatile nitro-substituted benzonitrile derivative, featuring both an iodo and a nitro functional group at the 4- and 3-positions, respectively. Its unique structure makes it an essential intermediate in organic synthesis, particularly for pharmaceuticals, agrochemicals, and material science applications. With a molecular weight of 274.02 g/mol, it is soluble in common organic solvents like DMSO, methanol, and dichloromethane. Store in a cool, dry place away from light to ensure stability. Purity is guaranteed at ≥95% (HPLC), with detailed technical data available upon request.

Properties

• CAS Number: 101420-79-5
• Complexity: 229
• IUPAC Name: 4-iodo-3-nitro-benzonitrile
• InChI: InChI=1S/C7H3IN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H
• InChI Key: PZAMZPVQVFOYHP-UHFFFAOYSA-N
• Exact Mass: 273.92392
• Molecular Formula: C7H3IN2O2
• Molecular Weight: 274.02
• SMILES: C1=CC(=C(C=C1C#N)[N+](=O)[O-])I
• Topological: 69.6
• Monoisotopic Mass: 273.92392
• Synonyms: 4-Iodo-3-nitrobenzonitrile, 101420-79-5, Benzonitrile, 4-iodo-3-nitro-, H54NU5E52X, 1-cyano-3-nitro-4-iodobenzene, DTXSID70591197, DTXCID80541961, 845-493-0, Benzonitrile,4-iodo-3-nitro-, 4-Iodo-3-nitro-benzonitrile, MFCD07783655, SCHEMBL5358509, CS-B0300, CL9325, AKOS015909772, FI70082, AS-46292, DB-058604, EN300-396511

Application

4-Iodo-3-nitrobenzonitrile is widely used as a key building block in the synthesis of heterocyclic compounds and active pharmaceutical ingredients (APIs). Its reactive iodine and nitro groups facilitate cross-coupling reactions (e.g., Suzuki, Heck) for drug discovery. In material science, it serves as a precursor for liquid crystals and organic electronic materials. Researchers also employ it in polymer modification and dye synthesis due to its electron-withdrawing properties.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Acute Tox. 4 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• Acute Tox. 4 (100%)
• STOT SE 3 (100%)

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