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3,4-Dimethylbenzamide
CAS: 5580-33-6 | C9H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5580-33-6
Molecular Formula:
C9H11NO
Molecular Weight:
149.193 g/mol
Names and Synonyms:
3,4-Dimethylbenzamide
Benzamide, 3,4-dimethyl-
3,4-Dimethylbenzamide
Identifiers:
SMILES:
Cc1ccc(C(N)=O)cc1C
InChI:
InChI=1S/C9H11NO/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H2,10,11)
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 | 149.19 g/mol | Legacy Database |
| cas-canonical-smile | O=C(N)C1=CC=C(C(=C1)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H11NO/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H2,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=INGCXEIJXKQPJH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3,4-Dimethylbenzamide None | Legacy Database |
| LogP | 1.4023400000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.193 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.084063972 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 43.09 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 44.433900000000015 | RDKit |
