Chlorotrianisene

Base Information

• Chemical Name: Chlorotrianisene
• CAS No.: 569-57-3
• Molecular Formula: C23H21 Cl O3
• Molecular Weight: 380.871
• European Community (EC) Number: 209-318-6
• NSC Number: 10108
• UNII: 6V5034L121
• DSSTox Substance ID: DTXSID1021299
• Nikkaji Number: J6.531E
• Wikipedia: Chlorotrianisene
• Wikidata: Q5103213
• NCI Thesaurus Code: C65320
• Pharos Ligand ID: V2DLZL1WWWD6
• Metabolomics Workbench ID: 42664
• ChEMBL ID: CHEMBL1200761
• Mol file: 569-57-3.mol

Synonyms:Chlorotrianisene

Chemical Property of Chlorotrianisene

Chemical Property:

• Vapor Pressure: 3.57E-10mmHg at 25°C
• Melting Point: 114-116oC
• Refractive Index: 1.4585 (estimate)
• Boiling Point: 514.2°Cat760mmHg
• Flash Point: 164.1°C
• PSA: 27.69000
• Density: 1.168g/cm³
• LogP: 5.86780
• Storage Temp.: -70°C
• Solubility.: insoluble in H2O; insoluble in EtOH; ≥16.1 mg/mL in DMSO
• XLogP3: 6.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 380.1179222
• Heavy Atom Count: 27
• Complexity: 442

Purity/Quality:

98%,99%, ^*data from raw suppliers

TACE ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)OC)Cl)C3=CC=C(C=C3)OC
• Recent ClinicalTrials: TACE Combined With Penpulimab and Anlotinib for Advanced HCC
• Uses: Estrogen. Chlorotrianisene USP (TACE) is used to treat Androgen dependent carcinoma of the prostate.
• Therapeutic Function: Estrogen

Technology Process of Chlorotrianisene

There total 15 articles about Chlorotrianisene 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:

1-bromo-1,2,2-tris(p-methoxyphenyl)ethene (25354-46-5) → bis(p-methoxyphenyl)methanone (90-96-0) + chlorotrianisene (569-57-3)

Guidance literature:

With N-benzyl-N,N,N-triethylammonium chloride; In dimethyl sulfoxide; for 0.333333h; Yields of byproduct given; Ambient temperature; Irradiation;

DOI:10.1021/jo981164p

Reference yield:

methoxybenzene (100-66-3) → chlorotrianisene (569-57-3)

Guidance literature:

Multi-step reaction with 2 steps

1: acetic acid; concentrated sulfuric acid

2: toluene; PCl₅

With phosphorus pentachloride; sulfuric acid; acetic acid; toluene;

DOI:10.1021/ja01629a046

Reference yield:

4'-methoxy-2,2-bis(p-methoxyphenyl)acetophenone (61161-13-5) → chlorotrianisene (569-57-3)

Guidance literature:

With phosphorus pentachloride; toluene;

DOI:10.1021/ja01629a046

upstream raw materials:

1,1,2-tris(4-methoxyphenyl)ethene

4'-methoxy-2,2-bis(p-methoxyphenyl)acetophenone

bis(p-methoxyphenyl)methanone

Dimethyl 1-chloro-1-(4-methoxyphenyl)methanephosphonate

Downstream raw materials:

9-chloro-3,6-dimethoxy-10-(p-methoxyphenyl)phenanthrene

bis(p-methoxyphenyl)methanone

1-Acetoxy-1,2,2-tris(4-methoxyphenyl)ethene

9-acetoxy-3,6-dimethoxy-10-(p-methoxyphenyl)phenanthrene

Refernces

• 1、 Galli, Carlo,Gentili, Patrizia,Guarnieri, Alessandra,Kobayashi, Shinjiro,Rappoport, Zvi. "Competition of mechanisms in the photochemical cleavage of the C-X bond of aryl-substituted vinyl halides". . p. 9292 - 9299. Retrieved 2007/10/03.