Niclofolan

Base Information

• Chemical Name: Niclofolan
• CAS No.: 10331-57-4
• Deprecated CAS: 11139-59-6
• Molecular Formula: C12H6 Cl2 N2 O6
• Molecular Weight: 345.095
• Hs Code.: 2907299090
• European Community (EC) Number: 233-720-0
• UNII: 82KFT81F6W
• DSSTox Substance ID: DTXSID5023249
• Wikidata: Q27269339
• NCI Thesaurus Code: C75223
• ChEMBL ID: CHEMBL2107116
• Mol file: 10331-57-4.mol

Synonyms:Bayer 3625;Bayer 9015;Bilevon M;Bilevon R;Dertil;Distolon;Distolone;Menichlopholan;Niclofan;Niclofolan

Chemical Property of Niclofolan

Chemical Property:

• Vapor Pressure: 8.03E-08mmHg at 25°C
• Refractive Index: 1.706
• Boiling Point: 424.9°Cat760mmHg
• PKA: 4.34±0.40(Predicted)
• Flash Point: 210.8°C
• PSA: 132.10000
• Density: 1.732g/cm³
• LogP: 4.93440
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 343.9602913
• Heavy Atom Count: 22
• Complexity: 402

Purity/Quality:

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

5,5'-Dichloro-3,3'-dinitro-[1,1'-biphenyl]-2,2'-diol 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1C2=C(C(=CC(=C2)Cl)[N+](=O)[O-])O)O)[N+](=O)[O-])Cl

Technology Process of Niclofolan

There total 2 articles about Niclofolan 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: 93.0%

2,2'-Dihydroxy-5,5'-dichlorobiphenyl (31113-52-7) → niclofolan (10331-57-4)

Guidance literature:

With 3-(ethoxycarbonyl)-1-(5-methyl-5-(nitrosooxy)hexyl)pyridin-1-ium bis(trifluoromethanesulfonyl)imide; at 20 ℃; for 2h; Ionic liquid;

DOI:10.1016/j.tetlet.2019.151529

Reference yield:

→ niclofolan (10331-57-4)

Guidance literature:

2,2'-Dihydroxy-diphenyl, 1. CH3COOH, SO2Cl2, 2. HNO3/CH3COOH;

Reference yield: 100.0%

niclofolan (10331-57-4) → 3,3'-diaminobiphenyl-2,2'-diol (25706-45-0)

Guidance literature:

With hydrogen; triethylamine; 5%-palladium/activated carbon; In tetrahydrofuran; for 128h;

upstream raw materials:

2,2'-Dihydroxy-5,5'-dichlorobiphenyl

Downstream raw materials:

3,3'-diaminobiphenyl-2,2'-diol

Refernces