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Bis(2-Cyanoethyl) Ether
CAS: 1656-48-0 | C6H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1656-48-0
Molecular Formula:
C6H8N2O
Molecular Weight:
124.143 g/mol
Names and Synonyms:
Bis(2-Cyanoethyl) Ether
2-Cyanoethyl ether
NSC 7769
2,2′-Dicyanodiethyl ether
3,3′-Oxybispropionitrile
Bis(propionitrile) ether
Bis(β-cyanoethyl) ether
β,β′-Bis(cyanoethyl) ether
Bis(2-cyanoethyl) ether
3,3′-Oxydipropionitrile
β,β′-Oxydipropionitrile
β,β′-Dicyanodiethyl ether
3,3′-Oxybis[propanenitrile]
Propionitrile, 3,3′-oxydi-
Propanenitrile, 3,3′-oxybis-
Identifiers:
SMILES:
N#CCCOCCC#N
InChI:
InChI=1S/C6H8N2O/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.143 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.063662876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 56.809999999999995 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.83036 | RDKit |
| molecular_mass | 124.14 g/mol | Legacy Database |
| density | 1.05 g/cm³ | Legacy Database |
| cas-boiling-point | 161-162 °C @ Press: 5 Torr None | Legacy Database |
| cas-canonical-smile | N#CCCOCCC#N None | Legacy Database |
| cas-density | 1.0482 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8N2O/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=BCGCCTGNWPKXJL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 50 °C None | Legacy Database |
| cas-name | Bis(2-cyanoethyl) ether None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.27899999999999 | RDKit |
