2-Sulfanylbenzonitrile

Base Information

• Chemical Name: 2-Sulfanylbenzonitrile
• CAS No.: 34761-11-0
• Molecular Formula: C7H5NS
• Molecular Weight: 135.189
• Hs Code.: 2930909090
• European Community (EC) Number: 815-924-7
• DSSTox Substance ID: DTXSID50452010
• Nikkaji Number: J1.343.786F
• Wikidata: Q82272353
• Mol file: 34761-11-0.mol

Synonyms:2-sulfanylbenzonitrile;2-mercaptobenzonitrile;34761-11-0;2-mercapto-benzonitrile;112365-71-6;2-cyanobenzenethiol;cyanothiophenol;SCHEMBL100731;DTXSID50452010;AOYOBWSGCQMROU-UHFFFAOYSA-N;MFCD11155570;AKOS000261477;AT20892;BS-13059;CS-0209230;EN300-85312;A848085

Chemical Property of 2-Sulfanylbenzonitrile

Chemical Property:

• Boiling Point: 266.4±23.0 °C(Predicted)
• PKA: 5.33±0.43(Predicted)
• PSA: 62.59000
• Density: 1.18±0.1 g/cm3(Predicted)
• LogP: 1.84698
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 135.01427034
• Heavy Atom Count: 9
• Complexity: 135

Purity/Quality:

99.0% ^*data from raw suppliers

2-Sulfanylbenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C#N)S
• Uses: 2-Sulfanylbenzonitrile is a reagent used in the preparation of phenyl thio-?β-?xylosides as antithrombotics.

Technology Process of 2-Sulfanylbenzonitrile

There total 15 articles about 2-Sulfanylbenzonitrile 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: 93.0%

o-benzyl mercapto-benzonitrile (63216-04-6) → 2-cyanothiophenol (34761-11-0)

Guidance literature:

With aluminium trichloride; In benzene; at 20 ℃; for 30h;

DOI:10.1135/cccc20000280

Reference yield: 85.0%

o-cyanobromobenzene (2042-37-7) + phenylmethanethiol (100-53-8) → o-benzyl mercapto-benzonitrile (63216-04-6) + 2-cyanothiophenol (34761-11-0)

Guidance literature:

With potassium tert-butylate; In ammonia; for 2h; Irradiation;

DOI:10.1016/S0040-4020(01)88635-X

Reference yield: 83.2%

→ 4-trifluoromethylbenzenethiol (825-83-2) + 2-cyanothiophenol (34761-11-0)

Guidance literature:

upstream raw materials:

2,2 dithiobis(benzonitrile)

sodium nitromethane

3-mercaptopropionic acid ethyl ester

o-cyanobromobenzene

Downstream raw materials:

ethyl 3-aminobenzothiophene-2-carboxylate

Bis-o-cyanphenylthio-malonsaeure-diaethylester

3-(2-Cyanphenylthio)benzofuro<3,2-e>-1,2,4-triazin

2-(2-Cyanothiophenyl)benzothieno<3,2-e>-1,2,4-triazin