Description

4-(2-Methylpropoxy)benzene-1,3-dicarbonitrile (CAS: 161718-81-6) is a high-purity organic compound with the molecular formula C₁₂H₁₂N₂O. This aromatic dinitrile derivative features an isobutoxy substituent, offering unique reactivity for advanced synthetic applications. Ideal for pharmaceutical intermediates, materials science research, and specialty chemical synthesis. Provided as a white to off-white crystalline powder with ≥95% purity (HPLC). Store under inert atmosphere at 2-8°C to maintain stability. Suitable for nucleophilic substitution reactions, metal-catalyzed cross-couplings, and as a building block for heterocyclic compounds.

Properties

• CAS Number: 161718-81-6
• Complexity: 293
• IUPAC Name: 4-isobutoxybenzene-1,3-dicarbonitrile
• InChI: InChI=1S/C12H12N2O/c1-9(2)8-15-12-4-3-10(6-13)5-11(12)7-14/h3-5,9H,8H2,1-2H3
• InChI Key: CTQZRQNRVCZKOE-UHFFFAOYSA-N
• Exact Mass: 200.094963011
• Molecular Formula: C12H12N2O
• Molecular Weight: 200.24
• SMILES: CC(C)COC1=C(C=C(C=C1)C#N)C#N
• Topological: 56.8
• Monoisotopic Mass: 200.094963011
• Synonyms: 161718-81-6, 4-(2-methylpropoxy)benzene-1,3-dicarbonitrile, DTXSID20455795, DTXCID50406614, 4-Isobutoxyisophthalonitrile, 4-Isobutyloxy-1,3-Benzenedicarbonitrile, 1,3-Benzenedicarbonitrile, 4-(2-methylpropoxy)-, 4-(2-METHYLPROPOXY)-1,3-BENZENEDICARBONITRILE, 4-isobutoxybenzene-1,3-dicarbonitrile, MFCD13185905, SCHEMBL2344031, CTQZRQNRVCZKOE-UHFFFAOYSA-N, AKOS015890588, AS-18138

Application

This compound serves as a versatile intermediate in medicinal chemistry for developing kinase inhibitors and other bioactive molecules. Researchers utilize its dual nitrile functionality for constructing polycyclic aromatic systems in materials science. The isobutoxy group enhances solubility in organic media while maintaining reactivity for further derivatization.

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