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Molecule
4-Acetamidosalicylic Acid
CAS: 50-86-2 · C9H9NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50-86-2
- Molecular Formula
- C9H9NO4
- Molecular Mass
- 195.17 g/mol
Identifiers
CAS Registry Number
50-86-2
SMILES
CC(O)=Nc1ccc(C(=O)O)c(O)c1
InChI Key
YBTVSGCNBZPRBD-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-7(9(13)14)8(12)4-6/h2-4,12H,1H3,(H,10,11)(H,13,14)
Names and Synonyms
- 4-Acetamidosalicylic Acid Systematic Name
- Benzoic acid, 4-(acetylamino)-2-hydroxy- Synonym
- Salicylic acid, 4-acetamido- Synonym
- 4-(Acetylamino)-2-hydroxybenzoic acid Synonym
- N-Acetyl-4-aminosalicylic acid Synonym
- N-Acetyl-p-aminosalicylic acid Synonym
- p-Acetamidosalicylic acid Synonym
- 4-Acetamidosalicylic acid Synonym
- 3-Hydroxy-4-carboxyacetanilide Synonym
- 2-Hydroxy-4-acetamidobenzoic acid Synonym
- NSC 54182 Synonym
- 4-Acetamido-2-hydroxybenzoic acid Synonym
- p-(Acetylamino)salicylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.17 g/mol | CAS Common Chemistry |
| 195.17399999999998 g/mol | RDKit | |
| 195.174 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1O)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-7(9(13)14)8(12)4-6/h2-4,12H,1H3,(H,10,11)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=YBTVSGCNBZPRBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220-232 °C (decomp) | CAS Common Chemistry |
| Name | 4-Acetamidosalicylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 90.12 Ų | RDKit |
| LogP | 1.6983 | RDKit |
| Molar Refractivity | 50.46390000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 195.053157768 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 = 195.17 g/mol. Edit any field — others recompute live.
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