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3-Methylbenzonitrile
CAS: 620-22-4 | C8H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
620-22-4
Molecular Formula:
C8H7N
Molecular Weight:
117.151 g/mol
Names and Synonyms:
3-Methylbenzonitrile
Benzonitrile, 3-methyl-
m-Tolunitrile
3-Methylbenzonitrile
m-Methylbenzonitrile
3-Tolunitrile
m-Cyanotoluene
m-Toluenenitrile
3-Cyanotoluene
3-Tolyl cyanide
NSC 75453
Identifiers:
SMILES:
Cc1cccc(C#N)c1
InChI:
InChI=1S/C8H7N/c1-7-3-2-4-8(5-7)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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.8667 | RDKit |
| molecular_mass | 117.15 g/mol | Legacy Database |
| cas-boiling-point | 213 °C None | Legacy Database |
| cas-canonical-smile | N#CC1=CC=CC(=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BOHCMQZJWOGWTA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -23 °C None | Legacy Database |
| cas-name | 3-Methylbenzonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.894000000000005 | RDKit |
