4-(Hydroxymethyl)-6-[(4-nitrophenyl)amino]cyclohexane-1,2,3-triol
[CAS# 97380-32-0]

Identification

• Name: 4-(Hydroxymethyl)-6-[(4-nitrophenyl)amino]cyclohexane-1,2,3-triol
• Synonyms: 4-Methylol-6-[(4-Nitrophenyl)Amino]Cyclohexane-1,2,3-Triol; D-Chiro-Inositol, 1,5,6-Trideoxy-5-(Hydroxymethyl)-1-((4-Nitrophenyl)Amino)-, (5Alpha)-; N-(4-Nitrophenyl)Validamine
• Molecular Formula: C₁₃H₁₈N₂O₆
• Molecular Weight: 298.30
• CAS Registry Number: 97380-32-0
• SMILES: C2=C(NC1C(O)C(O)C(O)C(C1)CO)C=CC(=C2)[N+]([O-])=O
• InChI: 1S/C13H18N2O6/c16-6-7-5-10(12(18)13(19)11(7)17)14-8-1-3-9(4-2-8)15(20)21/h1-4,7,10-14,16-19H,5-6H2
• InChIKey: JXUGHMBEWUEHHW-UHFFFAOYSA-N

Properties

• Density: 1.547g/cm³ (Cal.)
• Boiling point: 542.991°C at 760 mmHg (Cal.)
• Flash point: 282.191°C (Cal.)