2-[(2-Bromophenyl)sulfanyl]acetonitrile

Base Information

• Chemical Name: 2-[(2-Bromophenyl)sulfanyl]acetonitrile
• CAS No.: 103575-36-6
• Molecular Formula: C₈H₆BrNS
• Molecular Weight: 228.112
• DSSTox Substance ID: DTXSID401292983
• Mol file: 103575-36-6.mol

Synonyms:2-(2-bromophenyl)sulfanylacetonitrile;2-[(2-bromophenyl)sulfanyl]acetonitrile;103575-36-6;SCHEMBL15916767;ZLVOQOJLQVVJCG-UHFFFAOYSA-N;2-(2-Bromophenylthio)acetonitrile;DTXSID401292983;2-[(2-Bromophenyl)thio]acetonitrile;AKOS009076591;Z149386606

Chemical Property of 2-[(2-Bromophenyl)sulfanyl]acetonitrile

Chemical Property:

• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 226.94043
• Heavy Atom Count: 11
• Complexity: 163

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)SCC#N)Br

Technology Process of 2-[(2-Bromophenyl)sulfanyl]acetonitrile

There total 3 articles about 2-[(2-Bromophenyl)sulfanyl]acetonitrile 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: 85.0%

o-bromothiophenol (6320-02-1) + chloroacetonitrile (107-14-2) → 2-(o-bromophenylsulphonyl)acetonitrile (103575-36-6)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 25 ℃; for 6h;

Reference yield: 29.0%

2-bromo-1-(methylsulfanyl)benzene (19614-16-5) + 2-aminoacetonitrile hydrochloride (6011-14-9) → 2-(o-bromophenylsulphonyl)acetonitrile (103575-36-6)

Guidance literature:

With (phthalocyaninato)iron(II); sodium nitrite; In chloroform; water; at 40 ℃; for 14h; Inert atmosphere;

DOI:10.1039/C8CC08821G

Reference yield: 27.0%

o-bromothiophenol (6320-02-1) + acetonitrile (75-05-8,26809-02-9) → C14H9Br2NS2 + 2-(o-bromophenylsulphonyl)acetonitrile (103575-36-6)

Guidance literature:

With caesium carbonate; at 20 - 140 ℃; for 18h; Sealed tube;

DOI:10.1016/j.tetlet.2017.08.067

upstream raw materials:

o-bromothiophenol

chloroacetonitrile

acetonitrile

2-bromo-1-(methylsulfanyl)benzene

Downstream raw materials:

2-(o-bromophenylsulfenyl)-4-pentenenitrile

1-allyl-2-(o-bromophenylsulfenyl)-4-pentenenitrile

E-2-(o-bromophenylsulfenyl)-5-phenyl-4-pentenenitrile

2-(o-bromophenylsulfenyl)-5-methylhexenenitrile