2-Cyanobutan-2-yl benzenecarbodithioate

Base Information

• Chemical Name: 2-Cyanobutan-2-yl benzenecarbodithioate
• CAS No.: 220182-83-2
• Molecular Formula: C12H13NS2
• Molecular Weight: 235.374
• DSSTox Substance ID: DTXSID70595498
• Nikkaji Number: J2.222.852H
• Mol file: 220182-83-2.mol

Synonyms:220182-83-2;2-Cyanobutan-2-yl benzenecarbodithioate;2-Cyanobutan-2-yl benzodithioate;2-Cyano-2-butylbenzodithiolate;Benzenecarbodithioic acid, 1-cyano-1-methylpropyl ester;1-CYANO-1-METHYLPROPYL BENZENECARBODITHIOATE;2-cyano-2-butyl dithiobenzoate;starbld0019396;SCHEMBL3383990;DTXSID70595498;MFCD27978409;CS-0133350

Chemical Property of 2-Cyanobutan-2-yl benzenecarbodithioate

Chemical Property:

• PSA: 81.18000
• LogP: 3.78758
• Sensitive.: light sensitive, store cold
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 235.04894177
• Heavy Atom Count: 15
• Complexity: 273

Purity/Quality:

99% ^*data from raw suppliers

2-Cyano-2-butylbenzodithiolate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)(C#N)SC(=S)C1=CC=CC=C1

Technology Process of 2-Cyanobutan-2-yl benzenecarbodithioate

There total 3 articles about 2-Cyanobutan-2-yl benzenecarbodithioate 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: 82.0%

azobis(2-cyanobutane) (13472-08-7) + bis(thiobenzoyl) disulfide (5873-93-8) → 1-cyano-1-methylpropyl dithiobenzoate (220182-83-2)

Guidance literature:

In ethyl acetate; at 70 ℃; for 24h;

Reference yield:

dithiobenzoic acid (121-68-6) + 2,2'-azobis-(2-methylbutyronitrile) (13472-08-7) → 1-cyano-1-methylpropyl dithiobenzoate (220182-83-2)

Guidance literature:

With dimethyl sulfoxide; In ethyl acetate; at 80 ℃; for 16h;

DOI:10.1021/ma061321j

Reference yield:

phenylmagnesium bromide → 1-cyano-1-methylpropyl dithiobenzoate (220182-83-2)

Guidance literature:

Multi-step reaction with 2 steps

1: tetrahydrofuran / 20 °C

2: dimethyl sulfoxide / ethyl acetate / 16 h / 80 °C

With dimethyl sulfoxide; In tetrahydrofuran; ethyl acetate;

DOI:10.1021/ma061321j

upstream raw materials:

dithiobenzoic acid

2,2'-azobis-(2-methylbutyronitrile)

azobis(2-cyanobutane)

bis(thiobenzoyl) disulfide