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Acetylsalicylsalicylic Acid
CAS: 530-75-6 | C16H12O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
530-75-6
Molecular Formula:
C16H12O6
Molecular Mass:
300.27 g/mol
Names and Synonyms:
Acetylsalicylsalicylic Acid
Benzoic acid, 2-(acetyloxy)-, 2-carboxyphenyl ester
Salicylic acid, salicylate, acetate
Salicylacetylsalicylic acid
Acetylsalicylsalicylic acid
Diplosal acetate
Acesalum
Diplosalacetat
2-[(2-Acetoxybenzoyl)oxy]benzoic acid
2-[[2-(Acetyloxy)benzoyl]oxy]benzoic acid
Identifiers:
SMILES:
CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O
InChI:
InChI=1S/C16H12O6/c1-10(17)21-14-9-5-3-7-12(14)16(20)22-13-8-4-2-6-11(13)15(18)19/h2-9H,1H3,(H,18,19)
Key Properties
Melting Point
159 °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 | 300.27 g/mol | CAS Common Chemistry |
| 300.266 g/mol | RDKit | |
| 300.06338810399996 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1OC(=O)C=2C=CC=CC2OC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O6/c1-10(17)21-14-9-5-3-7-12(14)16(20)22-13-8-4-2-6-11(13)15(18)19/h2-9H,1H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=DDSFKIFGAPZBSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159 °C | CAS Common Chemistry |
| Name | Acetylsalicylsalicylic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 89.90000000000002 Ų | RDKit |
| LogP | 2.5293 | RDKit |
| Molar Refractivity | 76.11080000000004 | RDKit |
