1-(Methylsulfanyl)-4-(4-nitrophenyl)benzene

Base Information

• Chemical Name: 1-(Methylsulfanyl)-4-(4-nitrophenyl)benzene
• CAS No.: 128924-07-2
• Molecular Formula: C13H11NO2S
• Molecular Weight: 245.29700
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID40563967
• Wikidata: Q82448524
• Mol file: 128924-07-2.mol

Synonyms:1-(Methylsulfanyl)-4-(4-nitrophenyl)benzene;128924-07-2;1-(4-methylsulfanylphenyl)-4-nitrobenzene;1,1'-Biphenyl, 4-(methylthio)-4'-nitro-;DTXSID40563967;MFCD20529497;BS-20629;CS-0211409;4-(Methylsulfanyl)-4'-nitro-1,1'-biphenyl

Chemical Property of 1-(Methylsulfanyl)-4-(4-nitrophenyl)benzene

Chemical Property:

• PSA: 71.12000
• LogP: 4.50690
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 245.05104977
• Heavy Atom Count: 17
• Complexity: 251

Purity/Quality:

≥95% ^*data from raw suppliers

1-(Methylsulfanyl)-4-(4-nitrophenyl)benzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=CC=C(C=C1)C2=CC=C(C=C2)[N+](=O)[O-]

Technology Process of 1-(Methylsulfanyl)-4-(4-nitrophenyl)benzene

There total 4 articles about 1-(Methylsulfanyl)-4-(4-nitrophenyl)benzene 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: 87.0%

(4-thiomethoxyphenyl)boronic acid (98546-51-1) + para-nitrophenyl bromide (586-78-7) → 4'-(methylthio)-4-nitrobiphenyl (128924-07-2)

Guidance literature:

With potassium carbonate; In ethanol; water; at 80 ℃; for 0.166667h; Microwave irradiation; Sealed tube;

DOI:10.1039/c3ta12512b

Reference yield: 87.0%

4,4'-dinitrobiphenyl (1528-74-1) + sodium thiomethoxide (5188-07-8) → 4'-(methylthio)-4-nitrobiphenyl (128924-07-2)

Guidance literature:

In various solvent(s); at -2 ℃; for 6h;

Reference yield: 42.0%

(4-(methylthio)phenyl)zinc(II) chloride (130447-20-0) + para-nitrophenyl bromide (586-78-7) → 4'-(methylthio)-4-nitrobiphenyl (128924-07-2)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; In tetrahydrofuran; at 20 ℃; for 12h;

DOI:10.1016/0022-328X(90)85107-A

upstream raw materials:

4,4'-dinitrobiphenyl

sodium thiomethoxide

(4-(methylthio)phenyl)zinc(II) chloride

para-nitrophenyl bromide