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Benorylate
CAS: 5003-48-5 | C17H15NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5003-48-5
Molecular Formula:
C17H15NO5
Molecular Mass:
313.31 g/mol
Names and Synonyms:
Benorylate
Benzoic acid, 2-(acetyloxy)-, 4-(acetylamino)phenyl ester
Salicylic acid acetate, ester with 4′-hydroxyacetanilide
Acetanilide, 4′-hydroxy-, salicylate (ester) acetate (ester)
p-Acetamidophenyl acetylsalicylate
4-Acetamidophenyl 2-acetoxybenzoate
4-Acetaminophenyl 2-acetoxybenzoate
Benorylate
Aspirin acetaminophen ester
Fenasprate
Benoral
Acetylsalicylic acid paracetamol ester
p-N-Acetylaminophenyl acetylsalicylate
Benorilate
Win 11450
TO 125
Benortan
Quinexin
Salipran
Identifiers:
SMILES:
CC(=O)Oc1ccccc1C(=O)Oc1ccc(N=C(C)O)cc1
InChI:
InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)
Key Properties
Melting Point
175 °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 | 313.31 g/mol | CAS Common Chemistry |
| 313.30899999999997 g/mol | RDKit | |
| 313.09502258 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)NC(=O)C)C=2C=CC=CC2OC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=FEJKLNWAOXSSNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175 °C | CAS Common Chemistry |
| Name | Benorylate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 85.19000000000001 Ų | RDKit |
| LogP | 3.439000000000002 | RDKit |
| Molar Refractivity | 84.54930000000003 | RDKit |
