3-(2-Iodobenzoyl)Estradiol
[CAS# 91999-13-2]

Identification

• Name: 3-(2-Iodobenzoyl)Estradiol
• Synonyms: 2-Iodobenzoic Acid [(8R,9S,13S,14S,17S)-17-Hydroxy-13-Methyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthren-3-Yl] Ester; 3-(2-Iodobenzoyl)Estradiol; Estra-1,3,5(10)-Triene-3,17-Diol (17Beta)-, 3-(2-Iodobenzoate)
• Molecular Formula: C₂₅H₂₇IO₃
• Molecular Weight: 502.39
• CAS Registry Number: 91999-13-2
• SMILES: [C@@H]23C1=CC=C(C=C1CC[C@H]2[C@H]4[C@](CC3)([C@H](CC4)O)C)OC(C5=C(C=CC=C5)I)=O
• InChI: 1S/C25H27IO3/c1-25-13-12-18-17-9-7-16(29-24(28)20-4-2-3-5-22(20)26)14-15(17)6-8-19(18)21(25)10-11-23(25)27/h2-5,7,9,14,18-19,21,23,27H,6,8,10-13H2,1H3/t18-,19-,21+,23+,25+/m1/s1
• InChIKey: PDYZTYQFBVSZTJ-CWWQDXLCSA-N

Properties

• Density: 1.479g/cm³ (Cal.)
• Boiling point: 586.206°C at 760 mmHg (Cal.)
• Flash point: 308.327°C (Cal.)