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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 Mass:
132.17 g/mol
Names and Synonyms:
4-Cyanobenzylamine
Benzonitrile, 4-(aminomethyl)-
p-Tolunitrile, α-amino-
4-(Aminomethyl)benzonitrile
p-Cyanobenzylamine
4-Cyanobenzylamine
p-Cyanophenylmethylamine
α-Amino-p-tolunitrile
(4-Cyanophenyl)methanamine
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
Key Properties
Boiling Point
92 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
19 °C
CAS Common Chemistry
Density
0.94 g/cm³
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 |
| 132.166 g/mol | RDKit | |
| 132.068748256 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9406 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 92 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(C=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LFIWXXXFJFOECP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 19 °C | CAS Common Chemistry |
| Name | 4-Cyanobenzylamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.81 Ų | RDKit |
| LogP | 1.01698 | RDKit |
| Molar Refractivity | 39.04840000000001 | RDKit |
