Benzestrol

Base Information

• Chemical Name: Benzestrol
• CAS No.: 85-95-0
• Molecular Formula: C20H26O2
• Molecular Weight: 298.425
• Hs Code.: 2907299090
• NSC Number: 408889
• UNII: A27512LR47
• DSSTox Substance ID: DTXSID50861663
• Nikkaji Number: J4.930A
• Wikipedia: Benzestrol
• Wikidata: Q4890763
• NCI Thesaurus Code: C76994
• ChEMBL ID: CHEMBL2104644
• Mol file: 85-95-0.mol

Synonyms:benzestrol;octestrol

Chemical Property of Benzestrol

Chemical Property:

• Vapor Pressure: 4.78E-08mmHg at 25°C
• Melting Point: 162-166°
• Refractive Index: 1.567
• Boiling Point: 431.4 °C at 760 mmHg
• Flash Point: 192.8 °C
• PSA: 40.46000
• Density: 1.063 g/cm³
• LogP: 5.42130
• Storage Temp.: Refrigerator
• Solubility.: Ethyl Acetate (Slightly), Methanol (Slightly)
• XLogP3: 6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 298.193280068
• Heavy Atom Count: 22
• Complexity: 301

Purity/Quality:

99%, ^*data from raw suppliers

Benzoestrol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C1=CC=C(C=C1)O)C(CC)C(C)C2=CC=C(C=C2)O
• Uses: A nonsteroidal estrogen antagonist.

Technology Process of Benzestrol

There total 2 articles about Benzestrol 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:

3-ethyl-2,4-bis-(4-methoxy-phenyl)-hexane (131-87-3) → 3-ethyl-2,4-bis-(4-hydroxy-phenyl)-hexane (85-95-0)

Guidance literature:

With potassium hydroxide; at 200 ℃;

DOI:10.1021/ja01209a001

Reference yield:

→ 3-ethyl-2,4-bis-(4-hydroxy-phenyl)-hexane (85-95-0)

Guidance literature:

2,4-Bis-(4-methoxy-phenyl)-3-ethyl-hexan I, KOH-Diethylenglykol, 245grad;

DOI:10.1007/BF00781105

Reference yield:

3-ethyl-2,4-bis-(4-hydroxy-phenyl)-hexane (85-95-0) + benzoyl chloride (98-88-4) → 3-ethyl-2,4-bis-(4-benzoyloxy-phenyl)-hexane (5928-85-8)

Guidance literature:

With sulfuric acid;

DOI:10.1021/ja01209a001

upstream raw materials:

3-ethyl-2,4-bis-(4-methoxy-phenyl)-hexane

Downstream raw materials:

3-ethyl-2,4-bis-(4-benzoyloxy-phenyl)-hexane

3-ethyl-2,4-bis-(4-propionyloxy-phenyl)-hexane

3-ethyl-2,4-bis-(4-palmitoyloxy-phenyl)-hexane