Benzo[b]thiophen-3(2H)-one, 2-[[4-(dimethylamino)phenyl]imino]-

Base Information

• Chemical Name: Benzo[b]thiophen-3(2H)-one, 2-[[4-(dimethylamino)phenyl]imino]-
• CAS No.: 53633-39-9
• Molecular Formula: C16H14 N2 O S
• Molecular Weight: 282.366
• Hs Code.: 2934999090
• European Community (EC) Number: 258-678-0
• UNII: 9A4QKQ9VSJ
• DSSTox Substance ID: DTXSID4068874
• Nikkaji Number: J25.392H
• Mol file: 53633-39-9.mol

Synonyms:53633-39-9;Benzo[b]thiophen-3(2H)-one, 2-[[4-(dimethylamino)phenyl]imino]-;EINECS 258-678-0;2-((4-(Dimethylamino)phenyl)imino)benzo(b)thiophene-3(2H)-one;Benzo(b)thiophen-3(2H)-one, 2-((4-(dimethylamino)phenyl)imino)-;2-[[4-(DIMETHYLAMINO)PHENYL]IMINO]BENZO[B]THIOPHENE-3(2H)-ONE;9A4QKQ9VSJ;Oprea1_320935;Oprea1_545490;DTXSID4068874;SCHEMBL11398173;2-[[4-(Dimethylamino)phenyl]imino]benzo[b]thiophen-3(2H)-one;2-[[p-(Dimethylamino)phenyl]imino]-2,3-dihydrobenzo[b]thiophen-3-one

Chemical Property of Benzo[b]thiophen-3(2H)-one, 2-[[4-(dimethylamino)phenyl]imino]-

Chemical Property:

• Vapor Pressure: 1.81E-09mmHg at 25°C
• Boiling Point: 482.6°Cat760mmHg
• PKA: 2.98±0.24(Predicted)
• Flash Point: 245.6°C
• PSA: 92.73000
• Density: 1.22g/cm³
• LogP: 4.67000
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 282.08268425
• Heavy Atom Count: 20
• Complexity: 399

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)C1=CC=C(C=C1)N=C2C(=O)C3=CC=CC=C3S2

Technology Process of Benzo[b]thiophen-3(2H)-one, 2-[[4-(dimethylamino)phenyl]imino]-

There total 5 articles about Benzo[b]thiophen-3(2H)-one, 2-[[4-(dimethylamino)phenyl]imino]- 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: 66.0%

4-(dimethylamino)phenyl isocyanide (7050-85-3) + 2-formylthiophenol (29199-11-9) → (Z)-2-((4-(dimethylamino)phenyl)imino)benzo[b]thiophen-3(2H)-one (53633-39-9)

Guidance literature:

With lithium iodide dihydrate; In 1,4-dioxane; at 110 ℃; for 1h;

DOI:10.1016/j.tet.2016.09.054

Reference yield: 6.0%

4-(dimethylamino)phenyl isocyanide (7050-85-3) + 2,2'-dithiodibenzaldehyde (55164-16-4) → (Z)-2-((4-(dimethylamino)phenyl)imino)benzo[b]thiophen-3(2H)-one (53633-39-9)

Guidance literature:

With lithium iodide dihydrate; In 1,4-dioxane; at 110 ℃; for 22h;

DOI:10.1016/j.tet.2016.09.054

Reference yield:

3-hydroxybenzothiophene (520-72-9) + p-dimethylaminonitrosobenzene (138-89-6) → 2-<4-(dimethylamino)phenyl>-imino benzo-thiophen-3-(2H)-one (53633-39-9)

Guidance literature:

upstream raw materials:

3-hydroxybenzothiophene

p-dimethylaminonitrosobenzene

thioindoxyl

2,3-dimethyl-4-nitroso-aniline

Downstream raw materials:

3-(3-oxo-3H-benzo[b]thiophen-2-ylidene)-1,3-dihydro-indol-2-one

trans-thioindigo

2-(2-oxo-acenaphthen-1-ylidene)-benzo[b]thiophen-3-one

Refernces