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Molecule
Salicylsalicylic Acid
CAS: 552-94-3 · C14H10O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 552-94-3
- Molecular Formula
- C14H10O5
- Molecular Mass
- 258.23 g/mol
Identifiers
CAS Registry Number
552-94-3
SMILES
O=C(Oc1ccccc1C(=O)O)c1ccccc1O
InChI Key
WVYADZUPLLSGPU-UHFFFAOYSA-N
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)
Names and Synonyms
- Salicylsalicylic Acid Common Name
- Benzoic acid, 2-hydroxy-, 2-carboxyphenyl ester Synonym
- Salicylic acid, bimol. ester Synonym
- Salicylic acid, salicylate Synonym
- Diplosal Synonym
- Disalicylic acid Synonym
- Salysal Synonym
- o-Salicylsalicylic acid Synonym
- Salsalate Synonym
- Salicyloylsalicylic acid Synonym
- Salicylsalicylic acid Synonym
- Diacesal Synonym
- Sasapirin Synonym
- Sasapyrinum Synonym
- Disalyl Synonym
- Nobacid Synonym
- Salical Synonym
- Salina Synonym
- Disalcid Synonym
- Sasapyrine Synonym
- Salicyl salicylate Synonym
- Salicyloxysalicylic acid Synonym
- Mono-Gesic Synonym
- NSC 49171 Synonym
- Salflex Synonym
- Disalgesic Synonym
- 2-Hydroxybenzoic acid 2-carboxyphenyl ester Synonym
- 2-(2-Hydroxybenzoyl)oxybenzoic acid Synonym
- 2-(2-Hydroxybenzoyloxy)benzoic acid Synonym
- 2-((2-Hydroxybenzoyl)oxy)benzoicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.23 g/mol | CAS Common Chemistry |
| 258.229 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 |
| 83.83 Ų | RDKit | |
| LogP | 2.309600000000001 | RDKit |
| 2.3096 | RDKit | |
| Molar Refractivity | 66.46660000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 258.05282342000004 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 = 258.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H10O5.
