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3,3′-(Phenylimino)Bis[Propanenitrile]
CAS: 1555-66-4 | C12H13N3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1555-66-4
Molecular Formula:
C12H13N3
Molecular Mass:
199.26 g/mol
Names and Synonyms:
3,3′-(Phenylimino)Bis[Propanenitrile]
Propanenitrile, 3,3′-(phenylimino)bis-
Propionitrile, 3,3′-(phenylimino)di-
3,3′-(Phenylimino)bis[propanenitrile]
N,N-Bis(2-cyanoethyl)aniline
N,N-Bis(cyanoethyl)aniline
N,N-Bis(β-cyanoethyl)aniline
Bis(2-cyanoethyl)phenylamine
NSC 108353
3,3′-(Phenylimino)dipropionitrile
3-[(2-Cyanoethyl)(phenyl)amino]propanenitrile
3,3′-(Phenylazanediyl)dipropanenitrile
Identifiers:
SMILES:
N#CCCN(CCC#N)c1ccccc1
InChI:
InChI=1S/C12H13N3/c13-8-4-10-15(11-5-9-14)12-6-2-1-3-7-12/h1-3,6-7H,4-5,10-11H2
Key Properties
Boiling Point
165-167 °C @ Press: 6 Torr
CAS Common Chemistry
Melting Point
80-82 °C
CAS Common Chemistry
Density
0.92 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.26 g/mol | CAS Common Chemistry |
| 199.25700000000003 g/mol | RDKit | |
| 199.110947416 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9214 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 165-167 °C @ Press: 6 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCCN(C=1C=CC=CC1)CCC#N | CAS Common Chemistry |
| InChI | InChI=1S/C12H13N3/c13-8-4-10-15(11-5-9-14)12-6-2-1-3-7-12/h1-3,6-7H,4-5,10-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NSVHSAUVIFTVPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-82 °C | CAS Common Chemistry |
| Name | 3,3′-(Phenylimino)bis[propanenitrile] | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.82 Ų | RDKit |
| LogP | 2.32036 | RDKit |
| Molar Refractivity | 59.11500000000004 | RDKit |
