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Benzoic Acid, 3-Amino-4-Methyl-, Methyl Ester
CAS: 18595-18-1 | C9H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18595-18-1
Molecular Formula:
C9H11NO2
Molecular Mass:
165.19 g/mol
Names and Synonyms:
Benzoic Acid, 3-Amino-4-Methyl-, Methyl Ester
Benzoic acid, 3-amino-4-methyl-, methyl ester
p-Toluic acid, 3-amino-, methyl ester
Methyl 3-amino-4-methylbenzoate
3-Amino-4-methylbenzoic acid methyl ester
NSC 356832
2-Methyl-5-methoxycarbonylaniline
Methyl 3-amino-4-methylbenzoic acid
Identifiers:
SMILES:
COC(=O)c1ccc(C)c(N)c1
InChI:
InChI=1S/C9H11NO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,10H2,1-2H3
Key Properties
Melting Point
114.5-115.2 °C @ Solvent: Ethanol
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 | |
| Canonical SMILES | O=C(OC)C1=CC=C(C(N)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YEPWCJHMSVABPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114.5-115.2 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Benzoic acid, 3-amino-4-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 | 1.36382 | RDKit |
| Molar Refractivity | 46.930900000000015 | RDKit |
