2-Nitro-4-(trifluoromethyl)benzenethiol

Base Information

• Chemical Name: 2-Nitro-4-(trifluoromethyl)benzenethiol
• CAS No.: 14371-82-5
• Molecular Formula: C7H4 F3 N O2 S
• Molecular Weight: 223.175
• Hs Code.: 2930909090
• European Community (EC) Number: 238-343-5
• DSSTox Substance ID: DTXSID30162524
• Wikidata: Q72496383
• Mol file: 14371-82-5.mol

Synonyms:2-Nitro-4-(trifluoromethyl)benzenethiol;14371-82-5;2-nitro-4-(trifluoromethyl)benzene-1-thiol;2-Nitro-4-(trifluoromethyl)thiophenol;EINECS 238-343-5;Benzenethiol,2-nitro-4-(trifluoromethyl)-;SCHEMBL2158306;DTXSID30162524;2-nitro-4-trifluoromethylthiophenol;2-nitro-4-trifluoromethyl thiophenol;MFCD00013454;AKOS015889455;AKOS017345223;Benzenethiol, 2-nitro-4-(trifluoromethyl)-;CS-0237389;FT-0637069;EN300-182987;J-007863

Chemical Property of 2-Nitro-4-(trifluoromethyl)benzenethiol

Chemical Property:

• Melting Point: 160-162 °C(lit.)
• Boiling Point: 105 °C1 mm Hg(lit.)
• PSA: 84.62000
• Density: 1.5190 (estimate)
• LogP: 3.42550
• Sensitive.: Stench
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 222.99148403
• Heavy Atom Count: 14
• Complexity: 228

Purity/Quality:

99%, ^*data from raw suppliers

2-Nitro-4-(trifluoromethylthio)phenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-27-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])S

Technology Process of 2-Nitro-4-(trifluoromethyl)benzenethiol

There total 4 articles about 2-Nitro-4-(trifluoromethyl)benzenethiol 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: 50.0%

2-chloro-3-nitro-5-trifluoromethylbenzene (121-17-5) → bis(2-nitro-4-trifluoromethylphenyl) disulfide (860-39-9) + 2-nitro-4-(trifluoromethyl)benzenethiol (14371-82-5)

Guidance literature:

With sodium sulfide; In carbon disulfide; butanone; for 12h; Ambient temperature;

Reference yield: 34.0%

bis(2-nitro-4-trifluoromethylphenyl) disulfide (860-39-9) → 2-nitro-4-(trifluoromethyl)benzenethiol (14371-82-5)

Guidance literature:

bis(2-nitro-4-trifluoromethylphenyl) disulfide; With alpha-D-glucopyranose; In ethanol; at 55 ℃; for 0.166667h;

With potassium hydroxide; In ethanol; at 20 ℃; for 0.166667h;

DOI:10.1080/10426507.2010.547893

Reference yield:

2-chloro-3-nitro-5-trifluoromethylbenzene (121-17-5) → 2-nitro-4-(trifluoromethyl)benzenethiol (14371-82-5)

Guidance literature:

With sodium sulfide;

upstream raw materials:

2-chloro-3-nitro-5-trifluoromethylbenzene

bis(2-nitro-4-trifluoromethylphenyl) disulfide

Downstream raw materials:

1-(methylsulfanyl)-2-nitro-4-(trifluoromethyl)benzene

2-amino-4-trifluoromethylthiophenol

C₂₄H₂₇ClF₃N₃O₂S

2-{(4-chlorobenzyl)[2-nitro-4-(trifluoromethyl)phenyl]amino}-N-cyclohexyl-4-methylpentanethioamide

Refernces

• 1、 Battistoni, Paolo,Bruni, Paolo,Fava, Gabriele. "THE SYNTHESIS OF o-NITROBENZENETHIOLS: AN ADVANTAGEOUS NUCLEOPHILIC DISPLACEMENT ON o-CHLORONITROBENZENES". . p. 301 - 304. Retrieved 2007/10/02.