1-Hexyl-4-(4-Isothiocyanatophenyl)Bicyclo[2.2.2]Octane
[CAS# 121219-38-3]

Identification

• Name: 1-Hexyl-4-(4-Isothiocyanatophenyl)Bicyclo[2.2.2]Octane
• Molecular Formula: C₂₁H₂₉NS
• Molecular Weight: 327.53
• CAS Registry Number: 121219-38-3
• SMILES: S=C=N\c1ccc(cc1)C23CCC(CCCCCC)(CC2)CC3
• InChI: 1S/C21H29NS/c1-2-3-4-5-10-20-11-14-21(15-12-20,16-13-20)18-6-8-19(9-7-18)22-17-23/h6-9H,2-5,10-16H2,1H3
• InChIKey: QFAIJDOQNIKXJY-UHFFFAOYSA-N

Properties

• Density: 1.062g/cm³ (Cal.)
• Boiling point: 434.62°C at 760 mmHg (Cal.)
• Flash point: 233.78°C (Cal.)
• Refractive index: 1.582 (Cal.)