Tert-butyl 3-cyanobenzoate

Base Information

Chemical Name:Tert-butyl 3-cyanobenzoate
CAS No.:383185-76-0
Molecular Formula:C12H13NO2
Molecular Weight:203.241
Hs Code.:
DSSTox Substance ID:DTXSID30457588
Nikkaji Number:J1.592.492F
Wikidata:Q82280480
Mol file:383185-76-0.mol

Synonyms:Tert-butyl 3-cyanobenzoate;383185-76-0;3-cyano-benzoic acid tert-butyl ester;Tert-butyl3-cyanobenzoate;Benzoic acid, 3-cyano-, 1,1-dimethylethyl ester;SCHEMBL4444228;DTXSID30457588;ASCIDWNCPZKTCI-UHFFFAOYSA-N;3-Cyanobenzoic acid tert-butyl ester;AB6608;MFCD16620851;AKOS013212243;BS-32380;CS-0154846;EN300-124829;Z1171190422

Suppliers and Price of Tert-butyl 3-cyanobenzoate

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Total 4 raw suppliers

Chemical Property of Tert-butyl 3-cyanobenzoate

Chemical Property:

XLogP3:2.8
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:203.094628657
Heavy Atom Count:15
Complexity:282

Purity/Quality:: 99% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC(C)(C)OC(=O)C1=CC=CC(=C1)C#N

Technology Process of Tert-butyl 3-cyanobenzoate

There total 4 articles about Tert-butyl 3-cyanobenzoate 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: 82.1%

: 1711-11-1
3-cyanobenzoyl chloride

: 75-65-0
tert-butyl alcohol

: 383185-76-0
tert-butyl 3-cyanobenzoic acid

Guidance literature:: With pyridine; dmap; In dichloromethane; at 0 - 20 ℃; for 20h;

Reference yield: 68.0%

: 623-26-7
terephthalonitrile

: tert-butyl 3-(methylthio)benzoate

: 383185-76-0
tert-butyl 3-cyanobenzoic acid

Guidance literature:: With bis(1,5-cyclooctadiene)nickel ⁽⁰⁾; 1,2-bis-(dicyclohexylphosphino)ethane; In o-xylene; at 140 ℃; for 24h; Glovebox; Inert atmosphere;
DOI:10.1021/jacs.1c00529

Reference yield: 61.0%

: 557-21-1
zinc(II) cyanide

: tert-butyl 3-(methylthio)benzoate

: 383185-76-0
tert-butyl 3-cyanobenzoic acid

Guidance literature:: With bis(1,5-cyclooctadiene)nickel ⁽⁰⁾; potassium acetate; 1,2-bis-(dicyclohexylphosphino)ethane; In 1,4-dioxane; at 110 ℃; for 16h; Glovebox;
DOI:10.1021/acs.orglett.1c02285