7-chloro-5-(4-chlorophenyl)-1-(2-isothiocyanatoethyl)-3H-1,4-benzodiazepin-2-one hydrochloride
[CAS# 103625-22-5]

Identification

• Name: 7-chloro-5-(4-chlorophenyl)-1-(2-isothiocyanatoethyl)-3H-1,4-benzodiazepin-2-one hydrochloride
• Synonyms: 2H-1,4-Benzodiazepin-2-One, 7-Chloro-5-(4-Chlorophenyl)-1,3-Dihydro-1-(2-Isothiocyanatoethyl)-, Monohydrochloride; Ahn 086; Ahn-086
• Molecular Formula: C₁₈H₁₄Cl₃N₃OS
• Molecular Weight: 426.75
• CAS Registry Number: 103625-22-5
• SMILES: S=C=NCCN2C1=CC=C(Cl)C=C1C(=NCC2=O)C3=CC=C(Cl)C=C3.[H+].[Cl-]
• InChI: 1S/C18H13Cl2N3OS.ClH/c19-13-3-1-12(2-4-13)18-15-9-14(20)5-6-16(15)23(8-7-21-11-25)17(24)10-22-18;/h1-6,9H,7-8,10H2;1H
• InChIKey: ITUTZPYBBPRLKR-UHFFFAOYSA-N

Properties

• Boiling point: 617.1°C at 760 mmHg (Cal.)
• Flash point: 327°C (Cal.)