3-(2-Iodobenzoyl)Estrone
[CAS# 91999-14-3]

Identification

• Name: 3-(2-Iodobenzoyl)Estrone
• Synonyms: 2-Iodobenzoic Acid [(8R,9S,13S,14S)-13-Methyl-17-Oxo-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-3-Yl] Ester; 2-Iodobenzoic Acid [(8R,9S,13S,14S)-17-Keto-13-Methyl-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-3-Yl] Ester; Estra-
• Molecular Formula: C₂₅H₂₅IO₃
• Molecular Weight: 500.38
• CAS Registry Number: 91999-14-3
• SMILES: [C@@H]34C2=C(C=C(OC(C1=CC=CC=C1I)=O)C=C2)CC[C@H]3[C@H]5[C@](CC4)(C(CC5)=O)C
• InChI: 1S/C25H25IO3/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/h2-5,7,9,14,18-19,21H,6,8,10-13H2,1H3/t18-,19-,21+,25+/m1/s1
• InChIKey: MGUISTZCIADYNH-KNPBPUNLSA-N

Properties

• Density: 1.475g/cm³ (Cal.)
• Boiling point: 585.516°C at 760 mmHg (Cal.)
• Flash point: 307.909°C (Cal.)