Description

4-Hydroxy-4-(nitromethyl)cyclohexanone (CAS No. 87875-48-7) is a high-purity organic compound with the molecular formula C₇H₁₁NO₄. This cyclohexanone derivative features a hydroxyl group and a nitromethyl substituent at the 4-position, making it a versatile intermediate for synthetic chemistry applications. Its IUPAC name is 4-hydroxy-4-(nitromethyl)cyclohexan-1-one, and it is characterized by its crystalline solid form, moderate solubility in polar organic solvents, and stability under standard laboratory conditions. Ideal for researchers in medicinal chemistry, materials science, and catalysis, this compound is rigorously tested for purity (typically ≥95% by HPLC or GC analysis) and is supplied with comprehensive analytical data, including ¹H NMR, ¹³C NMR, and MS spectra. Store in a cool, dry place away from strong oxidizing agents.

Properties

• CAS Number: 87875-48-7
• Complexity: 198
• IUPAC Name: 4-hydroxy-4-(nitromethyl)cyclohexanone
• InChI: InChI=1S/C7H11NO4/c9-6-1-3-7(10,4-2-6)5-8(11)12/h10H,1-5H2
• InChI Key: XGETZEUSOSEUDY-UHFFFAOYSA-N
• Exact Mass: 173.06880783
• Molecular Formula: C7H11NO4
• Molecular Weight: 173.17
• SMILES: C1CC(CCC1=O)(C[N+](=O)[O-])O
• Topological: 83.1
• Monoisotopic Mass: 173.06880783
• Synonyms: 4-hydroxy-4-(nitromethyl)cyclohexanone, 87875-48-7, 4-hydroxy-4-(nitromethyl)cyclohexan-1-one, 4-hydroxy-4-(nitromethyl)-cyclohexanone, 4-(Hydroxy-4-nitromethyl)-cyclohexanone, DTXSID40527064, AKOS006334746, DB-077127

Application

4-Hydroxy-4-(nitromethyl)cyclohexanone serves as a key building block in the synthesis of complex organic molecules, particularly in pharmaceutical research for the development of bioactive compounds. Its nitromethyl group enables participation in Henry (nitroaldol) reactions, while the ketone and hydroxyl functionalities allow for further derivatization. This compound is also explored in polymer chemistry as a potential crosslinking agent or monomer modifier. Researchers utilize it in asymmetric catalysis studies due to its chiral center potential.

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