N-{1-[2-(4-Isothiocyanatophenyl)ethyl]-4-piperidinyl}-N-phenylpropanamide
[CAS# 85951-63-9]

Identification

• Name: N-{1-[2-(4-Isothiocyanatophenyl)ethyl]-4-piperidinyl}-N-phenylpropanamide
• Synonyms: [85951-63-9]; Fentanyl isothiocyanate
• Molecular Formula: C₂₃H₂₇N₃OS
• Molecular Weight: 393.55
• CAS Registry Number: 85951-63-9
• SMILES: CCC(=O)N(C1CCN(CC1)CCC2=CC=C(C=C2)N=C=S)C3=CC=CC=C3
• InChI: 1S/C23H27N3OS/c1-2-23(27)26(21-6-4-3-5-7-21)22-13-16-25(17-14-22)15-12-19-8-10-20(11-9-19)24-18-28/h3-11,22H,2,12-17H2,1H3
• InChIKey: VDKBIFPJULZUPU-UHFFFAOYSA-N

Properties

• Density: 1.1±0.1g/cm³ (Cal.)
• Boiling point: 541.1±50.0°C at 760 mmHg (Cal.)
• Flash point: 281.1±30.1°C (Cal.)
• solubility: Soluble to 100 mM in ethanol and to 10 mM in DMSO