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 Mass:
132.17 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
Key Properties
Boiling Point
149-150 °C @ Press: 4 Torr
CAS Common Chemistry
Melting Point
47 °C
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 | 132.17 g/mol | CAS Common Chemistry |
| 132.16599999999997 g/mol | RDKit | |
| 132.068748256 g/mol | RDKit | |
| Boiling Point | 149-150 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCNC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KAXCEFLQAYFJKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47 °C | CAS Common Chemistry |
| Name | 2-(Phenylamino)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.82 Ų | RDKit |
| LogP | 1.62208 | RDKit |
| Molar Refractivity | 40.54470000000002 | RDKit |
