Estriol 3-benzoate

Base Information

• Chemical Name: Estriol 3-benzoate
• CAS No.: 2137-85-1
• Molecular Formula: C₂₅H₂₈O₄
• Molecular Weight: 392.495
• European Community (EC) Number: 633-642-0
• Wikidata: Q76511781
• Mol file: 2137-85-1.mol

Synonyms:ESTRIOL 3-BENZOATE;SCHEMBL8177995

Chemical Property of Estriol 3-benzoate

Chemical Property:

• Melting Point: 227-228 °C
• Boiling Point: 550.8±50.0 °C(Predicted)
• PKA: 14.52±0.60(Predicted)
• PSA: 66.76000
• Density: 1.247±0.06 g/cm3(Predicted)
• LogP: 4.09360
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 392.19875937
• Heavy Atom Count: 29
• Complexity: 614

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5

Technology Process of Estriol 3-benzoate

There total 2 articles about Estriol 3-benzoate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

Estriol (50-27-1,300853-07-0) → Oestriol-3-benzoat (2137-85-1)

Guidance literature:

Reference yield:

→ Oestriol-3-benzoat (2137-85-1)

Guidance literature:

Triol (I), Benzoylchlorid/ NaOH;

upstream raw materials:

Estriol