N-Butan-2-Yl-1-(2-Chlorophenyl)-N-(2-Isothiocyanatoethyl)Isoquinoline-3-Carboxamide
[CAS# 109960-13-6]

Identification

• Name: N-Butan-2-Yl-1-(2-Chlorophenyl)-N-(2-Isothiocyanatoethyl)Isoquinoline-3-Carboxamide
• Synonyms: 1-(2-Chlorophenyl)-N-(2-Isothiocyanatoethyl)-N-Sec-Butyl-Isoquinoline-3-Carboxamide; 1-(2-Chlorophenyl)-N-(2-Isothiocyanatoethyl)-N-Sec-Butyl-3-Isoquinolinecarboxamide; 3-Isoquinolinecarboxamide, 1-(2-Chlorophenyl)-N-(2-Isothiocyanatoethyl)-N-(1-Methylpropyl)-, (+-)-
• Molecular Formula: C₂₃H₂₂ClN₃OS
• Molecular Weight: 423.96
• CAS Registry Number: 109960-13-6
• SMILES: S=C=NCCN(C(C1=NC(=C2C(=C1)C=CC=C2)C3=CC=CC=C3Cl)=O)C(CC)C
• InChI: 1S/C23H22ClN3OS/c1-3-16(2)27(13-12-25-15-29)23(28)21-14-17-8-4-5-9-18(17)22(26-21)19-10-6-7-11-20(19)24/h4-11,14,16H,3,12-13H2,1-2H3
• InChIKey: GYLZUFACRMEFHA-UHFFFAOYSA-N

Properties

• Density: 1.208g/cm³ (Cal.)
• Boiling point: 605.573°C at 760 mmHg (Cal.)
• Flash point: 320.039°C (Cal.)