4-[(3S)-3-Isothiocyanato-1-Pyrrolidinyl]-7-Nitro-2,1,3-Benzoxadiazole
[CAS# 163927-30-8]

Identification

• Name: 4-[(3S)-3-Isothiocyanato-1-Pyrrolidinyl]-7-Nitro-2,1,3-Benzoxadiazole
• Synonyms: (S)-(+)-NBD-Py-NCS [=(S)-(+)-4-(3-Isothiocyanatopyrrolidin-1-yl)-7-nitro-2,1,3-benzoxadiazole] [HPLC Labeling Reagent for eε Determination]; 96868_FLUKA
• Molecular Formula: C₁₁H₉N₅O₃S
• Molecular Weight: 291.29
• CAS Registry Number: 163927-30-8
• SMILES: [O-][N+](=O)c1ccc(c2nonc12)N3CC[C@H](/N=C=S)C3
• InChI: 1S/C11H9N5O3S/c17-16(18)9-2-1-8(10-11(9)14-19-13-10)15-4-3-7(5-15)12-6-20/h1-2,7H,3-5H2/t7-/m0/s1
• InChIKey: CHKCHHTYBXOUKH-ZETCQYMHSA-N

Properties

• Density: 1.717g/cm³ (Cal.)
• Boiling point: 537.979°C at 760 mmHg (Cal.)
• Flash point: 279.16°C (Cal.)
• Refractive index: 1.808 (Cal.)