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Salicylsalicylic Acid
CAS: 552-94-3 | C14H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
552-94-3
Molecular Formula:
C14H10O5
Molecular Mass:
258.23 g/mol
Names and Synonyms:
Salicylsalicylic Acid
Benzoic acid, 2-hydroxy-, 2-carboxyphenyl ester
Salicylic acid, bimol. ester
Salicylic acid, salicylate
Diplosal
Disalicylic acid
Salysal
o-Salicylsalicylic acid
Salsalate
Salicyloylsalicylic acid
Salicylsalicylic acid
Diacesal
Sasapirin
Sasapyrinum
Disalyl
Nobacid
Salical
Salina
Disalcid
Sasapyrine
Salicyl salicylate
Salicyloxysalicylic acid
Mono-Gesic
NSC 49171
Salflex
Disalgesic
2-Hydroxybenzoic acid 2-carboxyphenyl ester
2-(2-Hydroxybenzoyl)oxybenzoic acid
2-(2-Hydroxybenzoyloxy)benzoic acid
2-((2-Hydroxybenzoyl)oxy)benzoicacid
Identifiers:
SMILES:
O=C(Oc1ccccc1C(=O)O)c1ccccc1O
InChI:
InChI=1S/C14H10O5/c15-11-7-3-1-5-9(11)14(18)19-12-8-4-2-6-10(12)13(16)17/h1-8,15H,(H,16,17)
Key Properties
Melting Point
147 °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 | 258.23 g/mol | CAS Common Chemistry |
| 258.229 g/mol | RDKit | |
| 258.05282342000004 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1OC(=O)C=2C=CC=CC2O | CAS Common Chemistry |
| InChI | InChI=1S/C14H10O5/c15-11-7-3-1-5-9(11)14(18)19-12-8-4-2-6-10(12)13(16)17/h1-8,15H,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=WVYADZUPLLSGPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147 °C | CAS Common Chemistry |
| Name | Salicylsalicylic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 83.83000000000001 Ų | RDKit |
| LogP | 2.309600000000001 | RDKit |
| Molar Refractivity | 66.46660000000001 | RDKit |
