1-[(4-Methylphenyl)sulfanyl]-2,4-dinitrobenzene

Base Information

• Chemical Name: 1-[(4-Methylphenyl)sulfanyl]-2,4-dinitrobenzene
• CAS No.: 20114-05-0
• Molecular Formula: C13H10 N2 O4 S
• Molecular Weight: 290.299
• NSC Number: 122655
• DSSTox Substance ID: DTXSID90942142
• Nikkaji Number: J1.724.201F
• Wikidata: Q82919113
• Mol file: 20114-05-0.mol

Synonyms:20114-05-0;1-[(4-methylphenyl)sulfanyl]-2,4-dinitrobenzene;NSC122655;DTXSID90942142;AKOS008567460;NSC-122655

Chemical Property of 1-[(4-Methylphenyl)sulfanyl]-2,4-dinitrobenzene

Chemical Property:

• Vapor Pressure: 2.3E-07mmHg at 25°C
• Boiling Point: 435.1°C at 760 mmHg
• Flash Point: 216.9°C
• Density: 1.42g/cm³
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 290.03612798
• Heavy Atom Count: 20
• Complexity: 360

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)SC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]

Technology Process of 1-[(4-Methylphenyl)sulfanyl]-2,4-dinitrobenzene

There total 17 articles about 1-[(4-Methylphenyl)sulfanyl]-2,4-dinitrobenzene 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: 100.0%

2,4-Dinitrofluorobenzene (70-34-8,65727-75-5) + para-thiocresol (106-45-6) → 2,4-dinitrobenzene p-methylbenzene sulfide (20114-05-0)

Guidance literature:

With potassium phosphate; 18-crown-6 ether; In tetrahydrofuran; at 20 ℃; for 3h;

DOI:10.1016/j.cclet.2019.07.012

Reference yield: 95.0%

di(p-tolyl) disulfide (103-19-5) + 1-chloro-2,4-dinitro-benzene (97-00-7) → 2,4-dinitrobenzene p-methylbenzene sulfide (20114-05-0)

Guidance literature:

With aluminium trichloride; zinc; In water; N,N-dimethyl-formamide; at 65 ℃; for 4.5h;

DOI:10.1081/SCC-120003615

Reference yield:

2,4-dinitro-N-(7-nitrobenzo[c]-[1,2,5]oxadiazol-4-yl)benzenesulfonamide + C16H17NO4S → 2,4-dinitrobenzene p-methylbenzene sulfide (20114-05-0) + 6-nitroveratraldehyde (20357-25-9) + 4-amino-7-nitro-2,1,3-benzoxadiazole (10199-91-4)

Guidance literature:

With water; In aq. phosphate buffer; acetonitrile; at 25 ℃;

DOI:10.1039/c4nj01983k

upstream raw materials:

ethanol

2,4-dinitrobenzenesulfonamide

sodium p-thiocresolate

2,4-dinitrobenzenesulfenyl chloride

Downstream raw materials:

(2,4-dinitro-phenyl)-p-tolyl sulfone

para-thiocresol

2.4-Dinitro-benzol-sulfenylsaeure-p-tolyl-ester

potassium 2,4-dinitrophenolate