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Molecule
Acetylsalicylsalicylic Acid
CAS: 530-75-6 · C16H12O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 530-75-6
- Molecular Formula
- C16H12O6
- Molecular Mass
- 300.27 g/mol
Identifiers
CAS Registry Number
530-75-6
SMILES
CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O
InChI Key
DDSFKIFGAPZBSR-UHFFFAOYSA-N
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)
Names and Synonyms
- Acetylsalicylsalicylic Acid Synonym
- Benzoic acid, 2-(acetyloxy)-, 2-carboxyphenyl ester Synonym
- Salicylic acid, salicylate, acetate Synonym
- Salicylacetylsalicylic acid Synonym
- Acetylsalicylsalicylic acid Synonym
- Diplosal acetate Synonym
- Acesalum Synonym
- Diplosalacetat Synonym
- 2-[(2-Acetoxybenzoyl)oxy]benzoic acid Synonym
- 2-[[2-(Acetyloxy)benzoyl]oxy]benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.27 g/mol | CAS Common Chemistry |
| 300.266 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 |
| 89.9 Ų | RDKit | |
| LogP | 2.5293 | RDKit |
| Molar Refractivity | 76.11080000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 300.06338810399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 300.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H12O6.
