Back to Search
2,3-Dimethylbenzoic Acid
CAS: 603-79-2 | C9H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
603-79-2
Molecular Formula:
C9H10O2
Molecular Weight:
150.177 g/mol
Names and Synonyms:
2,3-Dimethylbenzoic Acid
Benzoic acid, 2,3-dimethyl-
2,3-Dimethylbenzoic acid
Hemellitic acid
NSC 407533
Identifiers:
SMILES:
Cc1cccc(C(=O)O)c1C
InChI:
InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.177 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.06807956 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 | 37.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.00164 | RDKit |
| molecular_mass | 150.18 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1=CC=CC(=C1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=RIZUCYSQUWMQLX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 143-144 °C None | Legacy Database |
| cas-name | 2,3-Dimethylbenzoic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.87530000000002 | RDKit |
