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3-(Phenylamino)Propanenitrile
CAS: 1075-76-9 | C9H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1075-76-9
Molecular Formula:
C9H10N2
Molecular Weight:
146.19299999999998 g/mol
Names and Synonyms:
3-(Phenylamino)Propanenitrile
3-Anilinopropanenitrile
3-(N-Phenylamino)propionitrile
NSC 80663
3-(Phenylamino)propionitrile
(β-Cyanoethyl)aniline
N-(Cyanoethyl)aniline
N-(2-Cyanoethyl)aniline
3-Anilinopropionitrile
β-Anilinopropionitrile
N-(β-Cyanoethyl)aniline
3-(Phenylamino)propanenitrile
Propionitrile, 3-anilino-
Propanenitrile, 3-(phenylamino)-
Identifiers:
SMILES:
N#CCCNc1ccccc1
InChI:
InChI=1S/C9H10N2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,11H,4,8H2
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 | 146.19299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.08439832 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.82 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.01218 | RDKit |
| molecular_mass | 146.19 g/mol | Legacy Database |
| density | 0.95 g/cm³ | Legacy Database |
| cas-boiling-point | 171 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | N#CCCNC=1C=CC=CC1 None | Legacy Database |
| cas-density | 0.9480 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H10N2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,11H,4,8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=FENJKTQEFUPECW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 49 °C @ Solvent: Water, Ethanol None | Legacy Database |
| cas-name | 3-(Phenylamino)propanenitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 45.161700000000025 | RDKit |
