4-Phenyl-1-(P-Tolylsulphonyl)Piperidine-4-Carboxylic Acid
[CAS 84255-02-7]

Identification

• Name: 4-Phenyl-1-(P-Tolylsulphonyl)Piperidine-4-Carboxylic Acid
• Synonyms: 1-(4-Methylphenyl)Sulfonyl-4-Phenyl-Piperidine-4-Carboxylic Acid; 1-(4-Methylphenyl)Sulfonyl-4-Phenyl-4-Piperidinecarboxylic Acid; 1-(4-Methylphenyl)Sulfonyl-4-Phenyl-Isonipecotic Acid
• Molecular Formula: C₁₉H₂₁NO₄S
• Molecular Weight: 359.44
• CAS Registry Number: 84255-02-7
• EINECS: 282-549-8
• SMILES: C3=C(C2(CCN([S](C1=CC=C(C)C=C1)(=O)=O)CC2)C(O)=O)C=CC=C3
• InChI: 1S/C19H21NO4S/c1-15-7-9-17(10-8-15)25(23,24)20-13-11-19(12-14-20,18(21)22)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,21,22)
• InChIKey: RUPQNAVADOVYKW-UHFFFAOYSA-N

Properties

• Density: 1.303g/cm³ (Cal.)
• Melting point: 220-223°C (Expl.)
• Boiling point: 557.33°C at 760 mmHg (Cal.)
• Flash point: 290.863°C (Cal.)

References

• (1): S. S. Golotvin, E. Vodopianov, R. Pol, B. A. Lefebvre, A. J. Williams, R. D. Rutkowske and T. D. Spitzer. Automated structure verification based on a combination of 1D 1H NMR and 2D 1H–13C HSQC spectra, Magn. Reson. Chem. 2007, 45, 803–813