tert-Butyl 4-isothiocyanatobenzoate

Base Information

Chemical Name:tert-Butyl 4-isothiocyanatobenzoate
CAS No.:486415-37-6
Molecular Formula:C12H13NO2S
Molecular Weight:235.307
Hs Code.:2930909090
DSSTox Substance ID:DTXSID10401529
Mol file:486415-37-6.mol

Synonyms:tert-Butyl 4-isothiocyanatobenzoate;486415-37-6;4-isothiocyanato-benzoic acid t-butyl ester;SCHEMBL2590530;DTXSID10401529;LXVVKZRNRVNESX-UHFFFAOYSA-N;tert-Butyl 4-isothiocyanatobenzoate, >=97.0% (HPLC)

Suppliers and Price of tert-Butyl 4-isothiocyanatobenzoate

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

Sigma-Aldrich
tert-Butyl 4-isothiocyanatobenzoate ≥97.0% (HPLC)
1 g
$ 236.00

Sigma-Aldrich
tert-Butyl 4-isothiocyanatobenzoate ≥97.0% (HPLC)
1g-f
$ 226.00

American Custom Chemicals Corporation
tert-Butyl 4-isothiocyanatobenzoate 95.00%
1G
$ 818.00

AK Scientific
tert-Butyl 4-isothiocyanatobenzoate
1g
$ 347.00

Total 4 raw suppliers

Chemical Property of tert-Butyl 4-isothiocyanatobenzoate

Chemical Property:

PSA：70.75000
LogP:3.37620
XLogP3:4.8
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:4
Exact Mass:235.06669983
Heavy Atom Count:16
Complexity:295

Purity/Quality:

98%,99%, ^*data from raw suppliers

tert-Butyl 4-isothiocyanatobenzoate ≥97.0% (HPLC) ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:Xn
Statements: 20/21/22-32-42
Safety Statements: 22-36/37-45

MSDS Files:: SDS file from LookChem

Useful:

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

Technology Process of tert-Butyl 4-isothiocyanatobenzoate

There total 1 articles about tert-Butyl 4-isothiocyanatobenzoate 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: 86.0%

: 463-71-8
thiophosgene

: 18144-47-3
tert-butyl 4-aminobenzoate

: 486415-37-6
tert-butyl 4-isothiocyanatobenzoate

Guidance literature:: In dichloromethane; at 0 - 20 ℃; for 3.25h;

Reference yield: 81.0%

: 486415-37-6
tert-butyl 4-isothiocyanatobenzoate

: 113439-86-4
ethyl 4-aminobut-2-ynoate hydrochloride

: 1092959-59-5
tert-butyl 4-(5-(2-ethoxy-2-oxoethyl)thiazol-2-ylamino)benzoate

Guidance literature:: With triethylamine; In tetrahydrofuran; at 20 ℃; for 12h; Inert atmosphere;
DOI:10.1016/j.tet.2008.09.074

Reference yield: 80.0%

: 486415-37-6
tert-butyl 4-isothiocyanatobenzoate

: 557-68-6
iodobromomethane

: 2-methyl-2-propanyl 4-[(2Z)-2-thietanylideneamino]benzoate

Guidance literature:: With methyllithium lithium bromide; In tetrahydrofuran; diethyl ether; at -78 ℃; for 0.0833333h; Inert atmosphere; Schlenk technique;
DOI:10.1002/anie.202110641