Back to Search
2-Methylbenzonitrile
CAS: 529-19-1 | C8H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
529-19-1
Molecular Formula:
C8H7N
Molecular Weight:
117.151 g/mol
Names and Synonyms:
2-Methylbenzonitrile
Benzonitrile, 2-methyl-
o-Tolunitrile
2-Methylbenzonitrile
2-Methylbenzenecarbonitrile
o-Methylbenzonitrile
o-Cyanotoluene
2-Cyanotoluene
o-Toluenecarbonitrile
2-Tolunitrile
1-Cyano-2-methylbenzene
2-Tolyl cyanide
o-Tolyl cyanide
NSC 66549
Identifiers:
SMILES:
Cc1ccccc1C#N
InChI:
InChI=1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,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 | 117.15 g/mol | Legacy Database |
| cas-boiling-point | 205 °C None | Legacy Database |
| cas-canonical-smile | N#CC=1C=CC=CC1C None | Legacy Database |
| cas-inchi | InChI=1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NWPNXBQSRGKSJB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -13.5 °C None | Legacy Database |
| cas-name | 2-Methylbenzonitrile None | Legacy Database |
| LogP | 1.8667 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 117.151 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 117.057849224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 23.79 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.894000000000005 | RDKit |
