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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
Names and Synonyms:
Salicyluric Acid
Glycine, N-(2-hydroxybenzoyl)-
Salicyluric acid
Hippuric acid, o-hydroxy-
N-(2-Hydroxybenzoyl)glycine
o-Hydroxyhippuric acid
(2-Hydroxybenzoyl)glycine
N-Salicyloylglycine
Salicyloylglycine
N-(o-Hydroxybenzoyl)glycine
2-Hydroxyhippuric acid
NSC 524135
2-[(2-Hydroxyphenyl)formamido]acetic acid
2-(2-Hydroxybenzamido)acetic acid
Identifiers:
SMILES:
O=C(O)CN=C(O)c1ccccc1O
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)
Key Properties
Melting Point
168 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.17 g/mol | CAS Common Chemistry |
| 195.174 g/mol | RDKit | |
| 195.053157768 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 |
| Molar Refractivity | 49.77540000000002 | RDKit |
