tert-Butyl cyanoacetate

Product Name: tert-Butyl cyanoacetate
CAS No.: 1116-98-9
Chemical Name: tert-Butyl cyanoacetate
Synonyms: Tert-butyl cyanoacet;T-BUTYL CYANOACETATE;ert-Butylcyanoacetate;TERT-BUTYL CYANOACETATE;Cyanoaceticacidbutylester;tert-ButylCyanoacetate>tert-butyl 2-cyanoacetate;tert-butyl 2-cyanoethanoate;tert-Butyl cyanoacetate;Cyanoacetic acid t- butyl ester
CBNumber: CB0725938
Molecular Formula: C7H11NO2
Formula Weight: 141.17
MOL File: 1116-98-9.mol

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tert-Butyl cyanoacetate Property

Boiling point:: 40-42 °C/0.1 mmHg (lit.)
Density: 0.988 g/mL at 20 °C (lit.)
refractive index: n20/D 1.420
Flash point:: 91°C
storage temp.: 2-8°C
solubility: Difficult to mix.
pka: 3.21±0.10(Predicted)
form: Oil
color: Clear Colorless
BRN: 1755933
InChI: InChI=1S/C7H11NO2/c1-7(2,3)10-6(9)4-5-8/h4H2,1-3H3
InChIKey: BFNYNEMRWHFIMR-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)CC#N
CAS DataBase Reference: 1116-98-9(CAS DataBase Reference)
EPA Substance Registry System: Acetic acid, cyano-, 1,1-dimethylethyl ester (1116-98-9)

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Safety

Hazard Codes: Xn
Risk Statements: 22
Safety Statements: 24/25
WGK Germany: 3
F: 10-21
TSCA: Yes
HS Code: 29269090

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Hazard and Precautionary Statements (GHS)

Symbol(GHS)

Signal word

Warning

Hazard statements

H227Combustible liquid

H302Harmful if swallowed

H315Causes skin irritation

H319Causes serious eye irritation

Precautionary statements

P210Keep away from heat/sparks/open flames/hot surfaces. — No smoking.

P264Wash hands thoroughly after handling.

P264Wash skin thouroughly after handling.

P270Do not eat, drink or smoke when using this product.

P280Wear protective gloves/protective clothing/eye protection/face protection.

P370+P378In case of fire: Use … for extinction.

P403+P235Store in a well-ventilated place. Keep cool.

P501Dispose of contents/container to..…

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N-Bromosuccinimide Price

Sigma-Aldrich

Product number: 28440
Product name: tert-Butyl cyanoacetate
Purity: ≥97.0% (GC)
Packaging: 10ML
Price: $66.3
Updated: 2024/03/01

TCI Chemical

Product number: C1441
Product name: tert-Butyl Cyanoacetate
Purity: >97.0%(GC)
Packaging: 25mL
Price: $72
Updated: 2024/03/01

TCI Chemical

Product number: C1441
Product name: tert-Butyl Cyanoacetate
Purity: >97.0%(GC)
Packaging: 250mL
Price: $378
Updated: 2024/03/01

Alfa Aesar

Product number: L00123
Product name: tert-Butyl cyanoacetate, 98%
Packaging: 5g
Price: $39.1
Updated: 2024/03/01

Alfa Aesar

Product number: L00123
Product name: tert-Butyl cyanoacetate, 98%
Packaging: 25g
Price: $119
Updated: 2024/03/01

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tert-Butyl cyanoacetate Chemical Properties,Usage,Production

Chemical Properties

Yellow liquid

Uses

tert-Butyl cyanoacetate is used in the synthesis of vinylogous urea and tert-butyl phenylcyanoacrylates. It is also used as a new additive for the sugar nucleoside base coupling step en route to DAPD with improved β-selectivity.

General Description

tert-Butyl cyanoacetate undergoes functionalization and decarboxylation to form 3-amino-4-alkyl isoquinolines.

Synthesis

tert-butyl cyanoacetate synthesis: 2-Cyanoacetic acid (1.701 g, 20 mmol) was suspended in a cetonitrile (20 ml) and tert-butanol (2.391 ml, 25.00 mmol). To this, a solution of N,N′-Dicyclohexylcarbodiimide (4.54 g, 22.00 mmol) in DCM (22 ml) was added under stirring at RT. The reaction mixture was stirred for 30 minutes, then filtered through Celite, and the solvents were evaporated. Proton NMR analysis of the residue showed complete conversion to the product. The product, tert-butyl cyanoacetate was not purified, but was taken straight through to the next reaction.

1H NMR (400 MHz, CDCl 3 ) δ 3.37 (s, 2H), 1.50 (s, 9H).

Purification Methods

The IR spectrum of a film should have bands at 1742 (ester CO) and 2273 (CN), but no band at ca 3500 broad (OH) cm-1 . If it does not have the last-named band, then fractionally distil; otherwise dissolve in Et2O, wash with saturated aqueous NaHCO3, dry over K2CO3, evaporate Et2O, and distil the residue under a vacuum (see tert-butyl ethyl malonate for precautions to avoid decomposition during distillation). [Beech & Piggott J Chem Soc 423 1955, Dahn & Hauth Helv Chim Acta 42 1214 1959, Beilstein 2 I 255.]

tert-Butyl cyanoacetate Preparation Products And Raw materials

Raw materials

Preparation Products

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tert-Butyl cyanoacetate Suppliers

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View Lastest Price from tert-Butyl cyanoacetate manufacturers

Hebei Weibang Biotechnology Co., Ltd

Product: tert-Butyl cyanoacetate 1116-98-9
Price: US $1.00/kg
Min. Order: 1kg
Purity: 99%
Supply Ability: 10 mt
Release date: 2024-11-20

Hebei Mojin Biotechnology Co., Ltd

Product: tert-Butyl cyanoacetate 1116-98-9
Price: US $0.00/KG
Min. Order: 1KG
Purity: 99%
Supply Ability: 50000KG/month
Release date: 2023-06-29

Henan Aochuang Chemical Co.,Ltd.

Product: tert-Butyl cyanoacetate 1116-98-9
Price: US $0.00-0.00/kg
Min. Order: 1kg
Purity: 98%
Supply Ability: 1Ton
Release date: 2022-09-28

1116-98-9, tert-Butyl cyanoacetateRelated Search:

Ethyl cyanoacetate Ethyl N-cyanoethanimideate Isobutyl cyanoacetate Ethyl cyanoformate Sodium cyanoborohydride Vitamin B12 BENZYL CYANOACETATE Cyanomethanesulfonyl chloride Diethyl cyanomethylphosphonate 2-Octyl cyanoacetate N-Carbethoxy-4-piperidone tert-Butyl acetoacetate tert-Butyl methyl ether tert-Butyl chloroacetate tert-Butyl bromoacetate tert-Butyl carbazate tert-Butyl acrylate Cyanoacetic acid

TERT-BUTYL CYANOACETATE

T-BUTYL CYANOACETATE

CYANOACETIC ACID TERT-BUTYL ESTER

aceticacid,cyano-,1,1-dimethylethylester

Cyanoaceticacidbutylester

3-Oxo-3-tert-butoxypropanenitrile

Cyanoacetic acid 1,1-dimethylethyl ester

Tert-butyl cyanoacet

2-cyanoacetic acid tert-butyl ester

tert-butyl 2-cyanoethanoate

<i>tert</i>-Butyl cyanoacetate

tert-Butyl cyanoacetate >=97.0% (GC)

t-Butylcyano acetate Bottom of Form

Acetic acid, 2-cyano-,1,1-diMethylethyl ester

tert-ButylCyanoacetate&gt

ert-Butylcyanoacetate

tert-Butyl cyanoacetate ISO 9001：2015 REACH

Cyanoacetic acid t- butyl ester

tert-butyl 2-cyanoacetate

1116-98-9

CNCH2COOC4H9

NCCH2COOCCH33

NCCH2CO2CCH33

C7H10NO2

Organic Building Blocks

Building Blocks

Carbonyl Compounds

C6 to C7

Esters

C6 to C7

Carbonyl Compounds

Esters