(4-CYANOMETHYL-PIPE...

(4-CYANOMETHYL-PIPERAZIN-1-YL)-ACETONITRILE(CAS No. 5623-99-4)

(4-CYANOMETHYL-PIPERAZIN-1-YL)-ACETONITRILE(CAS No. 5623-99-4)

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Keywords

2-[4-(cyanomethyl)piperazin-1-yl]acetonitrile 5623-99-4 98%

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Details:

Identification and Related Records
【Name】
(4-CYANOMETHYL-PIPERAZIN-1-YL)-ACETONITRILE
【CAS Registry number】
5623-99-4
【Synonyms】
(4-CYANOMETHYL-PIPERAZIN-1-YL)-ACETONITRILE
2-[4-(cyanomethyl)piperazin-1-yl]acetonitrile
2-[4-(cyanomethyl)piperazin-1-yl]ethanenitrile
1,4-Bis(cyanomethyl)piperazine
【Molecular Formula】
C8H12N4 (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C8H12N4/c9-1-3-11-5-7-12(4-2-10)8-6-11/h3-8H2
【Canonical SMILES】
C1CN(CCN1CC#N)CC#N
【MOL File】
5623-99-4.mol
Chemical and Physical Properties
【Density】
1.091g/cm3
【Boiling Point】
321.8°C at 760 mmHg
【Refractive Index】
1.497
【Flash Point】
144.2°C
【Computed Properties】
Molecular Weight:164.20768 [g/mol]
Molecular Formula:C8H12N4
XLogP3-AA:-0.4
H-Bond Donor:0
H-Bond Acceptor:4
Rotatable Bond Count:2
Exact Mass:164.106196
MonoIsotopic Mass:164.106196
Topological Polar Surface Area:54.1
Heavy Atom Count:12
Formal Charge:0
Complexity:196
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Cation Count:2
Feature 3D Ring Count:1
Effective Rotor Count:3.2
Conformer Sampling RMSD:0.6
CID Conformer Count:10

 

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