4-Isothiocyanatophenyl 4-Pentylbicyclo[2.2.2]Octane-1-Carboxylate
[CAS# 121235-90-3]

Identification

• Name: 4-Isothiocyanatophenyl 4-Pentylbicyclo[2.2.2]Octane-1-Carboxylate
• Synonyms: 4-isothiocyanatophenyl 4-pentylbicyclo[2.2.2]octanecarboxylate
• Molecular Formula: C₂₁H₂₇NO₂S
• Molecular Weight: 357.51
• CAS Registry Number: 121235-90-3
• SMILES: S=C=N\c3ccc(OC(=O)C12CCC(CCCCC)(CC1)CC2)cc3
• InChI: 1S/C21H27NO2S/c1-2-3-4-9-20-10-13-21(14-11-20,15-12-20)19(23)24-18-7-5-17(6-8-18)22-16-25/h5-8H,2-4,9-15H2,1H3
• InChIKey: BXZVNXOHCXCVAG-UHFFFAOYSA-N

Properties

• Density: 1.146g/cm³ (Cal.)
• Boiling point: 468.91°C at 760 mmHg (Cal.)
• Flash point: 237.388°C (Cal.)
• Refractive index: 1.589 (Cal.)