Fluorosalan

Base Information

• Chemical Name: Fluorosalan
• CAS No.: 4776-06-1
• Molecular Formula: C14H8 Br2 F3 N O2
• Molecular Weight: 439.026
• European Community (EC) Number: 225-322-0
• NSC Number: 166520
• UNII: 80OFG3WPYD
• DSSTox Substance ID: DTXSID0041985
• Nikkaji Number: J10.960F
• Wikidata: Q27269166
• NCI Thesaurus Code: C82318
• ChEMBL ID: CHEMBL283552
• Mol file: 4776-06-1.mol

Synonyms:fluorophene

Chemical Property of Fluorosalan

Chemical Property:

• Vapor Pressure: 4.83E-06mmHg at 25°C
• Boiling Point: 371.4°Cat760mmHg
• Flash Point: 178.4°C
• PSA: 49.33000
• Density: 1.887g/cm³
• LogP: 5.26130
• XLogP3: 5.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 438.88534
• Heavy Atom Count: 22
• Complexity: 408

Purity/Quality:

99% ^*data from raw suppliers

Fluorosalan ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)NC(=O)C2=C(C(=CC(=C2)Br)Br)O)C(F)(F)F
• Uses: Disinfectant. Fluorosalan is used in pharmacological activity and biological study for identification of known drugs that act as inhibitors of NF-κB signaling and their mechanism of action in cancer therapy. Anti-bacterial agent used in handwash solutions.

Technology Process of Fluorosalan

There total 2 articles about Fluorosalan 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:

3,5-dibromosalicylic acid (3147-55-5) → 3,5-dibromo-3'-trifluoromethylsalicylanilide (4776-06-1)

Guidance literature:

Multi-step reaction with 2 steps

1: PCl₃ / chlorobenzene / 0.25 h / Heating

2: chlorobenzene / 3 h / Heating

With phosphorus trichloride; In chlorobenzene;

DOI:10.1021/jm00142a023

Reference yield:

3,5-dibromo-2-hydroxy-benzoyl chloride (39075-92-8) + 3-trifluoromethylaniline (98-16-8) → 3,5-dibromo-3'-trifluoromethylsalicylanilide (4776-06-1)

Guidance literature:

In chlorobenzene; for 3h; Heating;

DOI:10.1021/jm00142a023

Reference yield:

3,5-dibromo-3'-trifluoromethylsalicylanilide (4776-06-1) + dimethyl acetylenedicarboxylate (762-42-5) → 6,8-dibromo-2-methoxycarbonylmethyl-4-oxo-3-(3-trifluoromethyl-phenyl)-3,4-dihydro-2H-benzo[e][1,3]oxazine-2-carboxylic acid methyl ester (28534-33-0)

Guidance literature:

With sodium methylate; In methanol;

DOI:10.1021/jm00299a047

upstream raw materials:

3,5-dibromo-2-hydroxy-benzoyl chloride

3-trifluoromethylaniline

3,5-dibromosalicylic acid

Downstream raw materials:

6,8-dibromo-2-methoxycarbonylmethyl-4-oxo-3-(3-trifluoromethyl-phenyl)-3,4-dihydro-2H-benzo[e][1,3]oxazine-2-carboxylic acid methyl ester

Refernces