1-[4-(Methylsulfonyl)-2-nitrophenyl]-1,4-diazepane
[CAS# 849035-89-8]

Identification

• Name: 1-[4-(Methylsulfonyl)-2-nitrophenyl]-1,4-diazepane
• Synonyms: 1-(4-(methylsulfonyl)-2-nitrophenyl)-1,4-diazepane; 1-[4-(Methylsulphonyl)-2-nitrophenyl]-1,4-diazepane; MFCD04037963
• Molecular Formula: C₁₂H₁₇N₃O₄S
• Molecular Weight: 299.35
• CAS Registry Number: 849035-89-8
• SMILES: O=S(=O)(c1ccc(c([N+]([O-])=O)c1)N2CCCNCC2)C
• InChI: 1S/C12H17N3O4S/c1-20(18,19)10-3-4-11(12(9-10)15(16)17)14-7-2-5-13-6-8-14/h3-4,9,13H,2,5-8H2,1H3
• InChIKey: IYWJJBSLJUDUFN-UHFFFAOYSA-N

Properties

• Density: 1.307g/cm³ (Cal.)
• Melting point: 136-137°C (Expl.)
• Boiling point: 532.002°C at 760 mmHg (Cal.)
• Flash point: 275.545°C (Cal.)
• Refractive index: 1.567 (Cal.)