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Phenyl 1-Hydroxy-2-Naphthoate
CAS: 132-54-7 | C17H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
132-54-7
Molecular Formula:
C17H12O3
Molecular Mass:
264.28 g/mol
Names and Synonyms:
Phenyl 1-Hydroxy-2-Naphthoate
2-Naphthalenecarboxylic acid, 1-hydroxy-, phenyl ester
2-Naphthoic acid, 1-hydroxy-, phenyl ester
Phenyl 1-hydroxy-2-naphthalenecarboxylate
1-Hydroxy-2-naphthoic acid phenyl ester
Phenyl 1-hydroxy-2-naphthoate
2-Phenoxycarbonyl-1-naphthol
HS 1094
Phenyl 1-hydroxy-2-naphthalate
NSC 1867
Identifiers:
SMILES:
O=C(Oc1ccccc1)c1ccc2ccccc2c1O
InChI:
InChI=1S/C17H12O3/c18-16-14-9-5-4-6-12(14)10-11-15(16)17(19)20-13-7-2-1-3-8-13/h1-11,18H
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 | 264.28 g/mol | CAS Common Chemistry |
| 264.07864424400003 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C=CC=CC1)C=2C=CC=3C=CC=CC3C2O | CAS Common Chemistry |
| InChI | InChI=1S/C17H12O3/c18-16-14-9-5-4-6-12(14)10-11-15(16)17(19)20-13-7-2-1-3-8-13/h1-11,18H | CAS Common Chemistry |
| InChI Key | InChIKey=QHDYIMWKSCJTIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenyl 1-hydroxy-2-naphthoate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 3.764600000000002 | RDKit |
| Molar Refractivity | 77.01330000000003 | RDKit |
