1-Tert-Butyl-4-(4-Isothiocyanatophenyl)-3,5,8-Trioxabicyclo[2.2.2]Octane
[CAS# 119963-45-0]

Identification

• Name: 1-Tert-Butyl-4-(4-Isothiocyanatophenyl)-3,5,8-Trioxabicyclo[2.2.2]Octane
• Synonyms: 4-(T-Butyl)-1-(4-Isothiocyanatophenyl)-2,6,7-Trioxabicyclo(2.2.2)Octane; P-Ncs-Tbob
• Molecular Formula: C₁₆H₁₉NO₃S
• Molecular Weight: 305.39
• CAS Registry Number: 119963-45-0
• SMILES: S=C=NC3=CC=C(C12OCC(CO1)(CO2)C(C)(C)C)C=C3
• InChI: 1S/C16H19NO3S/c1-14(2,3)15-8-18-16(19-9-15,20-10-15)12-4-6-13(7-5-12)17-11-21/h4-7H,8-10H2,1-3H3
• InChIKey: YQBOEEPCDKMJBG-UHFFFAOYSA-N

Properties

• Density: 1.217g/cm³ (Cal.)
• Boiling point: 397.493°C at 760 mmHg (Cal.)
• Flash point: 194.197°C (Cal.)