Back to Search
2-(Phenylamino)Acetonitrile
CAS: 3009-97-0 | C8H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3009-97-0
Molecular Formula:
C8H8N2
Molecular Weight:
132.16599999999997 g/mol
Names and Synonyms:
2-(Phenylamino)Acetonitrile
Acetonitrile, 2-(phenylamino)-
Acetonitrile, anilino-
Acetonitrile, (phenylamino)-
Glycinonitrile, N-phenyl-
2-(Phenylamino)acetonitrile
Phenylglycine nitrile
Anilinoacetonitrile
1-Anilinoacetonitrile
N-(Cyanomethyl)aniline
N-Phenylglycinonitrile
(Phenylamino)acetonitrile
N-(Phenylamino)acetonitrile
NSC 7611
2-Anilinoacetonitrile
Identifiers:
SMILES:
N#CCNc1ccccc1
InChI:
InChI=1S/C8H8N2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,7H2
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 | 132.16599999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.068748256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 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 | 1.62208 | RDKit |
| molecular_mass | 132.17 g/mol | Legacy Database |
| cas-boiling-point | 149-150 °C @ Press: 4 Torr None | Legacy Database |
| cas-canonical-smile | N#CCNC=1C=CC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H8N2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=KAXCEFLQAYFJKV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 47 °C None | Legacy Database |
| cas-name | 2-(Phenylamino)acetonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.54470000000002 | RDKit |
