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Molecule
5-Acetylsalicylic Acid
CAS: 13110-96-8 · C9H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13110-96-8
- Molecular Formula
- C9H8O4
- Molecular Mass
- 180.16 g/mol
Identifiers
CAS Registry Number
13110-96-8
SMILES
CC(=O)c1ccc(O)c(C(=O)O)c1
InChI Key
NZRDKNBIPVLNHA-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c1-5(10)6-2-3-8(11)7(4-6)9(12)13/h2-4,11H,1H3,(H,12,13)
Names and Synonyms
- 5-Acetylsalicylic Acid Systematic Name
- Benzoic acid, 5-acetyl-2-hydroxy- Synonym
- Salicylic acid, 5-acetyl- Synonym
- 5-Acetyl-2-hydroxybenzoic acid Synonym
- 5-Acetylsalicylic acid Synonym
- 3-Acetyl-6-hydroxybenzoic acid Synonym
- 4-Hydroxy-3-carboxyacetophenone Synonym
- 2-Hydroxy-5-acetylbenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.15899999999996 g/mol | RDKit | |
| 180.159 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1O)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O4/c1-5(10)6-2-3-8(11)7(4-6)9(12)13/h2-4,11H,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=NZRDKNBIPVLNHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216-217 °C | CAS Common Chemistry |
| Name | 5-Acetylsalicylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.2930000000000001 | RDKit |
| 1.293 | RDKit | |
| Molar Refractivity | 45.07060000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 180.042258736 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 = 180.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O4.
