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Phenyl 4-Aminosalicylate
CAS: 133-11-9 | C13H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
133-11-9
Molecular Formula:
C13H11NO3
Molecular Mass:
229.23 g/mol
Names and Synonyms:
Phenyl 4-Aminosalicylate
Benzoic acid, 4-amino-2-hydroxy-, phenyl ester
Salicylic acid, 4-amino-, phenyl ester
p-Aminosalicylic acid phenyl ester
p-Aminosalol
Fenamisal
Phenyl p-aminosalicylate
Phenyl 4-aminosalicylate
Phenyl aminosalicylate
Phenyl PAS
Phenyl-PAS-Tebamin
Tebamin
Tebanyl
FR 7
PAS-Tebamin
Tebamin-Leo
Phenyl 4-amino-2-hydroxybenzoate
4-Aminosalicylic acid phenyl ester
Pheny-PAS-Tebamin
4-Amino-2-hydroxybenzoic acid phenyl ester
NSC 40144
Identifiers:
SMILES:
Nc1ccc(C(=O)Oc2ccccc2)c(O)c1
InChI:
InChI=1S/C13H11NO3/c14-9-6-7-11(12(15)8-9)13(16)17-10-4-2-1-3-5-10/h1-8,15H,14H2
Key Properties
Melting Point
153 °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 | 229.23 g/mol | CAS Common Chemistry |
| 229.23500000000004 g/mol | RDKit | |
| 229.073893212 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C=CC=CC1)C2=CC=C(N)C=C2O | CAS Common Chemistry |
| InChI | InChI=1S/C13H11NO3/c14-9-6-7-11(12(15)8-9)13(16)17-10-4-2-1-3-5-10/h1-8,15H,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DNVVZWSVACQWJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153 °C | CAS Common Chemistry |
| Name | Phenyl 4-aminosalicylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.55000000000001 Ų | RDKit |
| LogP | 2.1936 | RDKit |
| Molar Refractivity | 63.91970000000002 | RDKit |
