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4-Cyanobenzylamine
CAS: 10406-25-4 | C8H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10406-25-4
Molecular Formula:
C8H8N2
Molecular Weight:
132.166 g/mol
Names and Synonyms:
4-Cyanobenzylamine
p-Tolunitrile, α-amino-
4-Cyanobenzylamine
(4-Cyanophenyl)methanamine
Benzonitrile, 4-(aminomethyl)-
α-Amino-p-tolunitrile
p-Cyanophenylmethylamine
p-Cyanobenzylamine
4-(Aminomethyl)benzonitrile
Identifiers:
SMILES:
N#Cc1ccc(CN)cc1
InChI:
InChI=1S/C8H8N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5,9H2
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 | 132.166 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.01698 | RDKit |
| molecular_mass | 132.17 g/mol | Legacy Database |
| density | 0.94 g/cm³ | Legacy Database |
| cas-boiling-point | 92 °C @ Press: 5 Torr None | Legacy Database |
| cas-canonical-smile | N#CC1=CC=C(C=C1)CN None | Legacy Database |
| cas-density | 0.9406 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H8N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5,9H2 None | Legacy Database |
| cas-inchi-key | InChIKey=LFIWXXXFJFOECP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 19 °C None | Legacy Database |
| cas-name | 4-Cyanobenzylamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.04840000000001 | RDKit |
