tert-Butyl (3-cyanophenyl)carbamate

Base Information

Chemical Name:tert-Butyl (3-cyanophenyl)carbamate
CAS No.:145878-50-8
Molecular Formula:C12H14 N2 O2
Molecular Weight:218.255
Hs Code.:2926909090
European Community (EC) Number:803-045-1
DSSTox Substance ID:DTXSID20478146
Wikidata:Q82311360
Mol file:145878-50-8.mol

Synonyms:145878-50-8;tert-Butyl (3-cyanophenyl)carbamate;tert-butyl N-(3-cyanophenyl)carbamate;3-(Boc-amino)benzonitrile;tert-butyl 3-cyanophenylcarbamate;MFCD07787223;Carbamic acid, N-(3-cyanophenyl)-, 1,1-dimethylethyl ester;(3-CYANO-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER;SCHEMBL4500941;DTXSID20478146;UEEFNFUJFIMRPZ-UHFFFAOYSA-N;3-(Boc-amino)benzonitrile, 97%;Carbamic acid, (3-cyanophenyl)-, 1,1-dimethylethyl ester (9CI);VFA87850;AB6618;AKOS000196269;3-(t-butyloxycarbonylamino)benzonitrile;AS-44789;SY194255;1-cyano-3-tert-butyloxycarbonylaminobenzene;CS-0154413;FT-0712670;(3-Cyanophenyl)carbamic acid tert-butyl ester;EN300-95891;Z295199018;Carbamic acid,(3-cyanophenyl)-,1,1-dimethylethyl ester(9ci)

Suppliers and Price of tert-Butyl (3-cyanophenyl)carbamate

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

TRC
tert-ButylN-(3-Cyanophenyl)carbamate
500mg
$ 90.00

Sigma-Aldrich
3-(Boc-amino)benzonitrile 97%
1g
$ 115.00

Sigma-Aldrich
3-(Boc-amino)benzonitrile 97%
5g
$ 175.00

Matrix Scientific
tert-Butyl N-(3-cyanophenyl)carbamate 97%
1g
$ 165.00

Crysdot
tert-Butyl(3-cyanophenyl)carbamate 95+%
25g
$ 485.00

Atlantic Research Chemicals
tert-ButylN-(3-Cyanophenyl)carbamate 95%
1gm:
$ 74.23

American Custom Chemicals Corporation
(3-CYANO-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER 95.00%
5G
$ 1046.18

American Custom Chemicals Corporation
(3-CYANO-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER 95.00%
2.5G
$ 879.93

American Custom Chemicals Corporation
(3-CYANO-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER 95.00%
1G
$ 663.36

AK Scientific
3-(Boc-amino)benzonitrile
5g
$ 321.00

Total 10 raw suppliers

Chemical Property of tert-Butyl (3-cyanophenyl)carbamate

Chemical Property:

Melting Point:125-130°C
Boiling Point:286.6±23.0 °C(Predicted)
PKA:13.08±0.70(Predicted)
PSA：65.61000
Density:1.12±0.1 g/cm3(Predicted)
LogP:2.91888
XLogP3:2.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:218.105527694
Heavy Atom Count:16
Complexity:298

Purity/Quality:

98% ^*data from raw suppliers

tert-ButylN-(3-Cyanophenyl)carbamate ^*data from reagent suppliers

Safty Information:

Pictogram(s): Xn
Hazard Codes:Xn
Statements: 22-43
Safety Statements: 36/37

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC(C)(C)OC(=O)NC1=CC=CC(=C1)C#N

Technology Process of tert-Butyl (3-cyanophenyl)carbamate

There total 5 articles about tert-Butyl (3-cyanophenyl)carbamate 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: 93.2%

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

: 2237-30-1
m-cyanoaniline

: 145878-50-8
3-(3-tert-butoxycarbonylamino)benzonitrile

Guidance literature:: With triethylamine; In tetrahydrofuran; for 48h; Heating / reflux;

Reference yield: 90.0%

: 4248-19-5
tert-butyl carbazate

: 6952-59-6
3-cyanobromobenzene

: 145878-50-8
3-(3-tert-butoxycarbonylamino)benzonitrile

Guidance literature:: With (1,2-dimethoxyethane)dichloronickel(II); (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(2-phenylpyridine(-1H))-iridium(III) hexafluorophosphate; 4,4'-di-tert-butyl-2,2'-bipyridine; N,N,N',N'-tetramethylguanidine; In acetonitrile; at 23 ℃; for 48h; Inert atmosphere; Irradiation;
DOI:10.1021/acs.joc.8b02182

Reference yield: 88.0%

: 766-84-7
3-chloro-benzonitrile

: 917-61-3
sodium isocyanate

: 75-65-0
tert-butyl alcohol

: 145878-50-8
3-(3-tert-butoxycarbonylamino)benzonitrile

Guidance literature:: With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; t-BuBrettPhos; triethylamine; at 110 ℃; for 16h; Inert atmosphere;
DOI:10.1021/ol400369n