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2-Aminobenzeneacetonitrile
CAS: 2973-50-4 | C8H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2973-50-4
Molecular Formula:
C8H8N2
Molecular Weight:
132.16599999999994 g/mol
Names and Synonyms:
2-Aminobenzeneacetonitrile
Benzeneacetonitrile, 2-amino-
Acetonitrile, (o-aminophenyl)-
2-Aminobenzeneacetonitrile
o-Aminobenzyl cyanide
2-Aminobenzyl cyanide
(2-Aminophenyl)acetonitrile
2-(Cyanomethyl)aniline
Identifiers:
SMILES:
N#CCc1ccccc1N
InChI:
InChI=1S/C8H8N2/c9-6-5-7-3-1-2-4-8(7)10/h1-4H,5,10H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 132.17 g/mol | Legacy Database |
| cas-canonical-smile | N#CCC=1C=CC=CC1N None | Legacy Database |
| cas-inchi | InChI=1S/C8H8N2/c9-6-5-7-3-1-2-4-8(7)10/h1-4H,5,10H2 None | Legacy Database |
| cas-inchi-key | InChIKey=LMDPYYUISNUGGT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 72 °C @ Solvent: Ethanol None | Legacy Database |
| cas-name | 2-Aminobenzeneacetonitrile None | Legacy Database |
| LogP | 1.3348799999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.16599999999994 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 | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.81 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.17140000000001 | RDKit |
