Back to Search
Molecule
2-Amino-3,4-Dimethylbenzoic Acid
CAS: 50419-58-4 · C9H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50419-58-4
- Molecular Formula
- C9H11NO2
- Molecular Mass
- 165.19 g/mol
Identifiers
CAS Registry Number
50419-58-4
SMILES
Cc1ccc(C(=O)O)c(N)c1C
InChI Key
MUOBMUYSNYMSDM-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO2/c1-5-3-4-7(9(11)12)8(10)6(5)2/h3-4H,10H2,1-2H3,(H,11,12)
Names and Synonyms
- 2-Amino-3,4-Dimethylbenzoic Acid Synonym
- Benzoic acid, 2-amino-3,4-dimethyl- Synonym
- 2-Amino-3,4-dimethylbenzoic acid Synonym
- 3,4-Dimethylanthranilic acid Synonym
- NSC 135928 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.19 g/mol | CAS Common Chemistry |
| 165.19199999999998 g/mol | RDKit | |
| 165.192 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C(=C1N)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c1-5-3-4-7(9(11)12)8(10)6(5)2/h3-4H,10H2,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=MUOBMUYSNYMSDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184-186 °C (decomp) | CAS Common Chemistry |
| Name | 2-Amino-3,4-dimethylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.31999999999999 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.58384 | RDKit |
| 1.5838 | RDKit | |
| Molar Refractivity | 47.28770000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 165.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 165.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO2.
