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Molecule
5-Acetyl-2-Hydroxybenzamide
CAS: 40187-51-7 · C9H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40187-51-7
- Molecular Formula
- C9H9NO3
- Molecular Mass
- 179.18 g/mol
Identifiers
CAS Registry Number
40187-51-7
SMILES
CC(=O)c1ccc(O)c(C(=N)O)c1
InChI Key
LWAQTCWTCCNHJR-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO3/c1-5(11)6-2-3-8(12)7(4-6)9(10)13/h2-4,12H,1H3,(H2,10,13)
Names and Synonyms
- 5-Acetyl-2-Hydroxybenzamide Synonym
- Benzamide, 5-acetyl-2-hydroxy- Synonym
- 5-Acetyl-2-hydroxybenzamide Synonym
- 5-Acetylsalicylamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.18 g/mol | CAS Common Chemistry |
| 179.17499999999998 g/mol | RDKit | |
| 179.175 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC(=CC=C1O)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO3/c1-5(11)6-2-3-8(12)7(4-6)9(10)13/h2-4,12H,1H3,(H2,10,13) | CAS Common Chemistry |
| InChI Key | InChIKey=LWAQTCWTCCNHJR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 217 °C | CAS Common Chemistry |
| Name | 5-Acetyl-2-hydroxybenzamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.38 Ų | RDKit |
| LogP | 1.47817 | RDKit |
| 1.4782 | RDKit | |
| Molar Refractivity | 47.56880000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 179.058243148 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 = 179.18 g/mol. Edit any field — others recompute live.
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