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16545-78-1

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16545-78-1 Usage

Check Digit Verification of cas no

The CAS Registry Mumber 16545-78-1 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 1,6,5,4 and 5 respectively; the second part has 2 digits, 7 and 8 respectively.
Calculate Digit Verification of CAS Registry Number 16545-78:
(7*1)+(6*6)+(5*5)+(4*4)+(3*5)+(2*7)+(1*8)=121
121 % 10 = 1
So 16545-78-1 is a valid CAS Registry Number.

16545-78-1SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 19, 2017

Revision Date: Aug 19, 2017

1.Identification

1.1 GHS Product identifier

Product name (Z)-pent-3-enenitrile

1.2 Other means of identification

Product number -
Other names 3-Pentenenitrile,(3Z)

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:16545-78-1 SDS

16545-78-1Relevant articles and documents

Rational design of efficient steric catalyst for isomerization of 2-methyl-3-butenenitrile

Han, Minghan,Liu, Kaikai,Wang, Tiefeng

, (2020/10/22)

The catalytic isomerization of 2-methyl-3-butenenitrile (2M3BN), a model reaction in the DuPont process, has been performed using NiL4 (L=tri-O-p-tolyl phosphite) as a catalyst. The lowered catalytic activity in the isomerization with coexistence of 2-pentenenitrile (2PN) and 2-methyl-2-butenenitrile (2M2BN) indicates that both 2PN and 2M2BN are the catalyst inhibitors, and the quantitative relationship between the conversion of 2M3BN and the content of 2M2BN and 2PN is provided. DFT calculation results suggest that the inhibition effect is attributed to the generation of dead-end intermediates (2PN)NiL2 and (2M2BN)NiL2, both of which take nickel atom out of the catalytic cycle in the isomerization process. To suppress the inhibition effect, new catalytic intermediates are rationally designed based on their computational %Vbur. An efficient method that adding extra ligand 1, 5-bis(diphenylphosphino)pentane (dppp5) to the NiL4 catalyst is selected experimentally. Compared to the results obtained with NiL4 as catalyst, the (dppp5)NiL2 increases the conversion of 2M3BN from 74.5 % to 93.4 % at 3 h of reaction and provides a high selectivity to 3PN (> 98 %) at optimal conditions.

Process for Isomerization of CIS-2-Pentenenitrile to 3-Pentenenitriles

-

Paragraph 0051, (2013/11/06)

The present invention relates to an improved process for batchwise or continuous isomerization of cis-2-pentenenitrile to 3-pentenenitriles in the presence of 1,4-diazabicyclo[2.2.2]octane as catalyst.

Solvent effects and activation parameters in the competitive cleavage of C-CN and C-H bonds in 2-methyl-3-butenenitrile using [(dippe)NiH]2

Swartz, Brett D.,Reinartz, Nicole M.,Brennessel, William W.,Garcia, Juventino J.,Jones, William D.

experimental part, p. 8548 - 8554 (2009/02/03)

The reaction of [(dippe)NiH]2 with 2-methyl-3-butenenitrile (2M3BN) in solvents spanning a wide range of polarities shows significant differences in the ratio of C-H and C-CN activated products. C-H cleavage is favored in polar solvents, whereas C-C cleavage is favored in nonpolar solvents. This variation is attributed to the differential solvation of the transition states, which was further supported through the use of sterically bulky solvents and weakly coordinating solvents. Variation of the temperature of reaction of [(dippe)NiH]2 with 2M3BN in decane and N,N-dimethylformamide (DMF) allowed for the calculation of Eyring activation parameters for the C-CN activation and C-H activation mechanisms. The activation parameters for the C-H activation pathway were ΔH? = 11.4 ± 5.3 kcal/mol and ΔS? = -45 ± 15 e.u., compared with ΔH? = 17.3 ± 2.6 kcal/mol and ΔS ? = -29 ± 7 e.u. for the C-CN activation pathway. These parameters indicate that C-H activation is favored enthalpically, but not entropically, over C-C activation, implying a more ordered transition state for the former.

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