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Benzoic Acid, 2-Amino-3-Methyl-, Methyl Ester
CAS: 22223-49-0 | C9H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22223-49-0
Molecular Formula:
C9H11NO2
Molecular Mass:
165.19 g/mol
Names and Synonyms:
Benzoic Acid, 2-Amino-3-Methyl-, Methyl Ester
Benzoic acid, 2-amino-3-methyl-, methyl ester
m-Toluic acid, 2-amino-, methyl ester
2-Carbomethoxy-6-methylaniline
3-Methylanthranilic acid methyl ester
Methyl 3-methylanthranilate
Methyl 2-amino-3-methylbenzoate
2-Amino-3-methyl-benzoic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1cccc(C)c1N
InChI:
InChI=1S/C9H11NO2/c1-6-4-3-5-7(8(6)10)9(11)12-2/h3-5H,10H2,1-2H3
Key Properties
Boiling Point
83 °C @ Press: 0.05 Torr
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.19 g/mol | CAS Common Chemistry |
| 165.19199999999998 g/mol | RDKit | |
| 165.078978592 g/mol | RDKit | |
| Boiling Point | 83 °C @ Press: 0.05 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CC=CC(=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c1-6-4-3-5-7(8(6)10)9(11)12-2/h3-5H,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VSFYTPXXMLJNAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 2-amino-3-methyl-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 1.3638199999999998 | RDKit |
| Molar Refractivity | 46.930900000000015 | RDKit |
