Nitecapone
[CAS# 116313-94-1]

Identification

• Name: Nitecapone
• Synonyms: 3-[(3,4-Dihydroxy-5-Nitro-Phenyl)Methylene]Pentane-2,4-Dione; 3-[(3,4-Dihydroxy-5-Nitrophenyl)Methylene]Pentane-2,4-Dione; 3-(3,4-Dihydroxy-5-Nitro-Benzylidene)Pentane-2,4-Dione
• Molecular Formula: C₁₂H₁₁NO₆
• Molecular Weight: 265.22
• CAS Registry Number: 116313-94-1
• SMILES: C1=C(C(=C(C=C1C=C(C(C)=O)C(C)=O)O)O)[N+](=O)[O-]
• InChI: 1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3
• InChIKey: UPMRZALMHVUCIN-UHFFFAOYSA-N

Properties

• Density: 1.452g/cm³ (Cal.)
• Boiling point: 495.34°C at 760 mmHg (Cal.)
• Flash point: 211.511°C (Cal.)