(n-Butylthio)acetonitrile

Base Information

• Chemical Name: (n-Butylthio)acetonitrile
• CAS No.: 71037-08-6
• Molecular Formula: C6H11NS
• Molecular Weight: 129.2232
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID80428804
• Nikkaji Number: J341.518J
• Wikidata: Q82241636
• Mol file: 71037-08-6.mol

Synonyms:n-(Butylthio)acetonitrile;71037-08-6;(n-Butylthio)acetonitrile;2-butylsulfanylacetonitrile;2-(butylthio)acetonitrile;Acetonitrile,2-(butylthio)-;(Butylthio)acetonitrile;SCHEMBL10395932;DTXSID80428804;LRMUBLYDYGZCDR-UHFFFAOYSA-N;AKOS008907680;AS-76173;FT-0604993

Chemical Property of (n-Butylthio)acetonitrile

Chemical Property:

• Vapor Pressure: 0.271mmHg at 25°C
• Refractive Index: 1.4720
• Boiling Point: 203.9 °C at 760 mmHg
• Flash Point: 77.1 °C
• PSA: 49.09000
• Density: 0.957 g/cm³
• LogP: 2.04328
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 129.06122053
• Heavy Atom Count: 8
• Complexity: 81.8

Purity/Quality:

98%Min ^*data from raw suppliers

N-(BUTYLTHIO)ACETONITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
• Hazard Codes: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
• Statements: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
• Safety Statements: S23:Do not inhale gas/fumes/vapour/spray.; S36/37:Wear suitable protective clothing and gloves.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCSCC#N

Technology Process of (n-Butylthio)acetonitrile

There total 1 articles about (n-Butylthio)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: 81.0%

n-butanethiol (109-79-5) + chloroacetonitrile (107-14-2) → Butylsulfanyl-acetonitrile (71037-08-6)

Guidance literature:

In acetonitrile; Ambient temperature; electrooxidation, supporting electrolyte Et₄NBr;

DOI:10.1055/s-1990-27030

Reference yield: 90.0%

Butylsulfanyl-acetonitrile (71037-08-6) → 5-(butylthio)tetrazole (21871-49-8)

Guidance literature:

With sodium azide; titanium(IV) dioxide; In N,N-dimethyl-formamide; at 110 ℃; for 20h; regiospecific reaction;

DOI:10.3184/174751914X14061217395813

Reference yield: 74.0%

Butylsulfanyl-acetonitrile (71037-08-6) + potassium phenyltrifluoborate → butyl phenacyl sulfide (6306-17-8)

Guidance literature:

With [2,2]bipyridinyl; palladium(II) trifluoroacetate; water; trifluoroacetic acid; In tetrahydrofuran; at 80 ℃; for 36h; Inert atmosphere; Schlenk technique;

DOI:10.1021/jo400433m

upstream raw materials:

n-butanethiol

chloroacetonitrile

Downstream raw materials:

butyl phenacyl sulfide

5-(butylthio)tetrazole

Refernces

• 1、 Niyazymbetov, M. E.,Petrosyan, V. A.,Konyushkin, L. D.,Litvinov, V. P.. "ELECTROCHEMICAL SYNTHESIS OF FUNCTIONALLY SUBSTITUTED SULFIDES". . p. 1454 - 1457. Retrieved 2007/10/02.