3-(2-Iodobenzoyl)estrone

Base Information

• Chemical Name: 3-(2-Iodobenzoyl)estrone
• CAS No.: 91999-14-3
• Molecular Formula: C25H25 I O3
• Molecular Weight: 0
• DSSTox Substance ID: DTXSID40919405
• Wikidata: Q82891906
• Mol file: 91999-14-3.mol

Synonyms:3-(2-iodobenzoyl)estrone;3-(2-iodobenzoyl)estrone, 2-(131)I-labeled

Chemical Property of 3-(2-Iodobenzoyl)estrone

Chemical Property:

• Vapor Pressure: 1.08E-13mmHg at 25°C
• Boiling Point: 585.5°Cat760mmHg
• Flash Point: 307.9°C
• PSA: 43.37000
• Density: 1.475g/cm³
• LogP: 5.93560
• XLogP3: 5.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 500.08484
• Heavy Atom Count: 29
• Complexity: 663

Purity/Quality:

Safty Information:

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MSDS Files:

Useful:

• Canonical SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5I
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5I

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