Tert-butyl 4-cyanobenzoate

Base Information

Chemical Name:Tert-butyl 4-cyanobenzoate
CAS No.:55696-50-9
Molecular Formula:C12H13NO2
Molecular Weight:203.241
Hs Code.:2926909090
European Community (EC) Number:822-401-7
NSC Number:114973
DSSTox Substance ID:DTXSID80297254
Nikkaji Number:J920.236F
Wikidata:Q82038266
ChEMBL ID:CHEMBL4888705
Mol file:55696-50-9.mol

Synonyms:tert-butyl 4-cyanobenzoate;55696-50-9;4-Cyanobenzoic acid t-butyl ester;NSC114973;4-Cyano-benzoic acid tert-butyl ester;tert-butyl4-cyanobenzoate;4-cyanobenzoic t-butyl ester;SCHEMBL2671976;CHEMBL4888705;DTXSID80297254;PBGZJUKYAHDTND-UHFFFAOYSA-N;AB6609;MFCD11041298;AKOS013212440;NSC-114973;AS-44786;CS-0210175;EN300-109922;4-Cyanobenzoic Acid, (1,1-Dimethylethyl) Ester;F2147-3917;Z1171190353

Suppliers and Price of Tert-butyl 4-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

Acints
4-Cyano-benzoicacidtert-butylester 95%+
1g
$ 232.00

Acints
4-Cyano-benzoicacidtert-butylester 95%+
5g
$ 906.25

Advanced Chemicals Intermediatesced Chemicals Intermediates
4-Cyano-benzoicacidtert-butylester 95%+
5g
$ 906.25

AK Scientific
Tert-butyl4-cyanobenzoate
25g
$ 5301.00

American Custom Chemicals Corporation
TERT-BUTYL-4-CYANOBENZOATE 95.00%
5MG
$ 495.67

Crysdot
tert-Butyl4-cyanobenzoate 95+%
1g
$ 329.00

Crysdot
tert-Butyl4-cyanobenzoate 95+%
5g
$ 989.00

TRC
tert-Butyl4-Cyanobenzoate
10mg
$ 45.00

Absolute Chiral
tert-butyl4-cyanobenzoate 95%
100 mg
$ 120.00

Total 3 raw suppliers

Chemical Property of Tert-butyl 4-cyanobenzoate

Chemical Property:

Vapor Pressure:0.000436mmHg at 25°C
Boiling Point:315.5°Cat760mmHg
Flash Point:147.3°C
PSA：50.09000
Density:1.09g/cm³
LogP:2.51358
XLogP3:2.5
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:203.094628657
Heavy Atom Count:15
Complexity:274

Purity/Quality:

99% ^*data from raw suppliers

4-Cyano-benzoicacidtert-butylester 95%+ ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

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

Technology Process of Tert-butyl 4-cyanobenzoate

There total 11 articles about Tert-butyl 4-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: 95.0%

: 540-88-5
acetic acid tert-butyl ester

: 1129-35-7
4-cyanobenzoic acid methyl ester

: 55696-50-9
tert-butyl 4-cyanobenzoate

Guidance literature:: With potassium tert-butylate; at 20 ℃; for 3h;
DOI:10.1016/j.bmcl.2011.06.027

Reference yield: 81.0%

: 24424-99-5
di-tert-butyl dicarbonate

: 171364-82-2
4-cyanophenylboronic acid pinacol ester

: 55696-50-9
tert-butyl 4-cyanobenzoate

Guidance literature:: With 1,4-diaza-bicyclo[2.2.2]octane; In 1,4-dioxane; at 80 ℃; for 12h; Inert atmosphere; Green chemistry;
DOI:10.1039/c4gc02443e

Reference yield: 77.0%

: 619-65-8,333406-09-0
4-cyanobenzoic Acid

: 75-65-0
tert-butyl alcohol

: 55696-50-9
tert-butyl 4-cyanobenzoate

Guidance literature:: 4-cyanobenzoic Acid; With oxalyl dichloride; In dichloromethane; N,N-dimethyl-formamide; at 20 ℃; for 1h;

tert-butyl alcohol; With pyridine; at 20 ℃; for 6h;
DOI:10.1002/cmdc.201500151