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Molecule
Benzoic Acid, 4-(Acetylamino)-2-Hydroxy-, Methyl Ester
CAS: 4093-28-1 · C10H11NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4093-28-1
- Molecular Formula
- C10H11NO4
- Molecular Mass
- 209.20 g/mol
Identifiers
CAS Registry Number
4093-28-1
SMILES
COC(=O)c1ccc(N=C(C)O)cc1O
InChI Key
LCXHOHRQXZMSQN-UHFFFAOYSA-N
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)
Names and Synonyms
- Benzoic Acid, 4-(Acetylamino)-2-Hydroxy-, Methyl Ester Synonym
- Benzoic acid, 4-(acetylamino)-2-hydroxy-, methyl ester Synonym
- Salicylic acid, 4-acetamido-, methyl ester Synonym
- Methyl 4-acetamido-2-hydroxybenzoate Synonym
- Methyl 4-acetamidosalicylate Synonym
- 4-(Acetylamino)-2-hydroxybenzoic acid methyl ester Synonym
- Methyl 4-(acetylamino)-2-hydroxybenzoate Synonym
- Methyl 2-hydroxy-4-acetamidobenzoate Synonym
- Methyl 2-hydroxy-4-(acetylamino)benzoate Synonym
- Methyl 4-(acetylamino)salicylate Synonym
- 4-Acetylaminosalicylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.20 g/mol | CAS Common Chemistry |
| 209.201 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 |
| 1.7867 | RDKit | |
| Molar Refractivity | 54.844100000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 209.068807832 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
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MW = 209.20 g/mol. Edit any field — others recompute live.
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