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2-Amino-4-Methylbenzonitrile
CAS: 26830-96-6 | C8H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26830-96-6
Molecular Formula:
C8H8N2
Molecular Weight:
132.16600000000003 g/mol
Names and Synonyms:
2-Amino-4-Methylbenzonitrile
4-Methyl-2-aminobenzonitrile
2-Cyano-5-methylaniline
4-Methylanthranilonitrile
2-Amino-p-toluonitrile
2-Amino-4-methylbenzonitrile
p-Tolunitrile, 2-amino-
Benzonitrile, 2-amino-4-methyl-
Identifiers:
SMILES:
Cc1ccc(C#N)c(N)c1
InChI:
InChI=1S/C8H8N2/c1-6-2-3-7(5-9)8(10)4-6/h2-4H,10H2,1H3
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 | 150-152 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | N#CC1=CC=C(C=C1N)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H8N2/c1-6-2-3-7(5-9)8(10)4-6/h2-4H,10H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LGNVAEIITHYWCG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 59-60 °C None | Legacy Database |
| cas-name | 2-Amino-4-methylbenzonitrile None | Legacy Database |
| LogP | 1.4489 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.16600000000003 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 | 0 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 | 40.30640000000001 | RDKit |
