Estrone 3-(4-Nitrobenzoate)
[CAS# 41623-27-2]

Identification

• Name: Estrone 3-(4-Nitrobenzoate)
• Synonyms: 4-Nitrobenzoic Acid (13-Methyl-17-Oxo-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-3-Yl) Ester; 4-Nitrobenzoic Acid (17-Keto-13-Methyl-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-3-Yl) Ester; Estra-1,3,5(10)-Trien-17-One, 3-[(4-Nitrobenzoyl)Oxy]-
• Molecular Formula: C₂₅H₂₅NO₅
• Molecular Weight: 419.48
• CAS Registry Number: 41623-27-2
• SMILES: C1=CC(=CC4=C1C2C(C3C(CC2)(C(CC3)=O)C)CC4)OC(C5=CC=C(C=C5)[N+](=O)[O-])=O
• InChI: 1S/C25H25NO5/c1-25-13-12-20-19-9-7-18(31-24(28)15-2-5-17(6-3-15)26(29)30)14-16(19)4-8-21(20)22(25)10-11-23(25)27/h2-3,5-7,9,14,20-22H,4,8,10-13H2,1H3
• InChIKey: HSVAEISJKGHUGC-UHFFFAOYSA-N

Properties

• Density: 1.275g/cm³ (Cal.)
• Boiling point: 601.618°C at 760 mmHg (Cal.)
• Flash point: 234.234°C (Cal.)