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3-Methylbenzamide
CAS: 618-47-3 | C8H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
618-47-3
Molecular Formula:
C8H9NO
Molecular Weight:
135.166 g/mol
Names and Synonyms:
3-Methylbenzamide
Benzamide, 3-methyl-
m-Toluamide
3-Methylbenzamide
m-Methylbenzamide
NSC 2170
Identifiers:
SMILES:
Cc1cccc(C(=N)O)c1
InChI:
InChI=1S/C8H9NO/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H2,9,10)
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 | 135.166 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 44.08 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.87839 | RDKit |
| molecular_mass | 135.17 g/mol | Legacy Database |
| cas-canonical-smile | O=C(N)C1=CC=CC(=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H9NO/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H2,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=WGRPQCFFBRDZFV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 94-96 °C None | Legacy Database |
| cas-name | 3-Methylbenzamide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.63650000000001 | RDKit |
