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Benzoic Acid, 4-(Acetylamino)-2-Hydroxy-, Methyl Ester
CAS: 4093-28-1 | C10H11NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4093-28-1
Molecular Formula:
C10H11NO4
Molecular Mass:
209.20 g/mol
Names and Synonyms:
Benzoic Acid, 4-(Acetylamino)-2-Hydroxy-, Methyl Ester
Benzoic acid, 4-(acetylamino)-2-hydroxy-, methyl ester
Salicylic acid, 4-acetamido-, methyl ester
Methyl 4-acetamido-2-hydroxybenzoate
Methyl 4-acetamidosalicylate
4-(Acetylamino)-2-hydroxybenzoic acid methyl ester
Methyl 4-(acetylamino)-2-hydroxybenzoate
Methyl 2-hydroxy-4-acetamidobenzoate
Methyl 2-hydroxy-4-(acetylamino)benzoate
Methyl 4-(acetylamino)salicylate
4-Acetylaminosalicylic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1ccc(N=C(C)O)cc1O
InChI:
InChI=1S/C10H11NO4/c1-6(12)11-7-3-4-8(9(13)5-7)10(14)15-2/h3-5,13H,1-2H3,(H,11,12)
Key Properties
Melting Point
150 °C
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 | 209.20 g/mol | CAS Common Chemistry |
| 209.201 g/mol | RDKit | |
| 209.068807832 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(C=C1O)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO4/c1-6(12)11-7-3-4-8(9(13)5-7)10(14)15-2/h3-5,13H,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=LCXHOHRQXZMSQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150 °C | CAS Common Chemistry |
| Name | Benzoic acid, 4-(acetylamino)-2-hydroxy-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 1.7867000000000002 | RDKit |
| Molar Refractivity | 54.844100000000026 | RDKit |
