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Molecule
Salicyluric Acid
CAS: 487-54-7 · C9H9NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 487-54-7
- Molecular Formula
- C9H9NO4
- Molecular Mass
- 195.17 g/mol
Identifiers
CAS Registry Number
487-54-7
SMILES
O=C(O)CN=C(O)c1ccccc1O
InChI Key
ONJSZLXSECQROL-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
Names and Synonyms
- Salicyluric Acid Synonym
- Glycine, N-(2-hydroxybenzoyl)- Synonym
- Salicyluric acid Synonym
- Hippuric acid, o-hydroxy- Synonym
- N-(2-Hydroxybenzoyl)glycine Synonym
- o-Hydroxyhippuric acid Synonym
- (2-Hydroxybenzoyl)glycine Synonym
- N-Salicyloylglycine Synonym
- Salicyloylglycine Synonym
- N-(o-Hydroxybenzoyl)glycine Synonym
- 2-Hydroxyhippuric acid Synonym
- NSC 524135 Synonym
- 2-[(2-Hydroxyphenyl)formamido]acetic acid Synonym
- 2-(2-Hydroxybenzamido)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.17 g/mol | CAS Common Chemistry |
| 195.174 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CNC(=O)C=1C=CC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=ONJSZLXSECQROL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168 °C | CAS Common Chemistry |
| Name | Salicyluric acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 90.12 Ų | RDKit |
| LogP | 0.7813999999999999 | RDKit |
| 0.7814 | RDKit | |
| Molar Refractivity | 49.77540000000002 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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