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Phenyl 1,4-Dihydroxy-2-Naphthalenecarboxylate
CAS: 54978-55-1 | C17H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54978-55-1
Molecular Formula:
C17H12O4
Molecular Mass:
280.28 g/mol
Names and Synonyms:
Phenyl 1,4-Dihydroxy-2-Naphthalenecarboxylate
2-Naphthalenecarboxylic acid, 1,4-dihydroxy-, phenyl ester
Phenyl 1,4-dihydroxy-2-naphthalenecarboxylate
Phenyl 1,4-dihydroxy-2-naphthoate
1,4-Dihydroxy-2-phenoxycarbonylnaphthalene
1,4-Dihydroxy-naphthalene-2-carboxylic acid phenyl ester
Identifiers:
SMILES:
O=C(Oc1ccccc1)c1cc(O)c2ccccc2c1O
InChI:
InChI=1S/C17H12O4/c18-15-10-14(16(19)13-9-5-4-8-12(13)15)17(20)21-11-6-2-1-3-7-11/h1-10,18-19H
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 | 280.28 g/mol | CAS Common Chemistry |
| 280.279 g/mol | RDKit | |
| 280.073558864 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C=CC=CC1)C=2C=C(O)C=3C=CC=CC3C2O | CAS Common Chemistry |
| InChI | InChI=1S/C17H12O4/c18-15-10-14(16(19)13-9-5-4-8-12(13)15)17(20)21-11-6-2-1-3-7-11/h1-10,18-19H | CAS Common Chemistry |
| InChI Key | InChIKey=XDUXGEPGVNWEBQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenyl 1,4-dihydroxy-2-naphthalenecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 3.4702000000000015 | RDKit |
| Molar Refractivity | 78.67810000000003 | RDKit |
