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4-Aminobenzeneacetonitrile
CAS: 3544-25-0 | C8H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3544-25-0
Molecular Formula:
C8H8N2
Molecular Weight:
132.166 g/mol
Names and Synonyms:
4-Aminobenzeneacetonitrile
Benzeneacetonitrile, 4-amino-
Acetonitrile, (p-aminophenyl)-
4-Aminobenzeneacetonitrile
(p-Aminophenyl)acetonitrile
(4-Aminophenyl)acetonitrile
4-(Cyanomethyl)aniline
p-Aminobenzyl cyanide
4-Aminobenzyl cyanide
[4-(Cyanomethyl)phenyl]amine
4-Aminophenylacetic acid nitrile
2-(4-Aminophenyl)acetonitrile
Identifiers:
SMILES:
N#CCc1ccc(N)cc1
InChI:
InChI=1S/C8H8N2/c9-6-5-7-1-3-8(10)4-2-7/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-boiling-point | 312 °C None | Legacy Database |
| cas-canonical-smile | N#CCC1=CC=C(N)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H8N2/c9-6-5-7-1-3-8(10)4-2-7/h1-4H,5,10H2 None | Legacy Database |
| cas-inchi-key | InChIKey=YCWRFIYBUQBHJI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 46 °C None | Legacy Database |
| cas-name | 4-Aminobenzeneacetonitrile None | Legacy Database |
| LogP | 1.3348799999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.166 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 |
