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Molecule
Phenyl 1,4-Dihydroxy-2-Naphthalenecarboxylate
CAS: 54978-55-1 · C17H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54978-55-1
- Molecular Formula
- C17H12O4
- Molecular Mass
- 280.28 g/mol
Identifiers
CAS Registry Number
54978-55-1
SMILES
O=C(Oc1ccccc1)c1cc(O)c2ccccc2c1O
InChI Key
XDUXGEPGVNWEBQ-UHFFFAOYSA-N
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
Names and Synonyms
- Phenyl 1,4-Dihydroxy-2-Naphthalenecarboxylate Systematic Name
- 2-Naphthalenecarboxylic acid, 1,4-dihydroxy-, phenyl ester Synonym
- Phenyl 1,4-dihydroxy-2-naphthalenecarboxylate Synonym
- Phenyl 1,4-dihydroxy-2-naphthoate Synonym
- 1,4-Dihydroxy-2-phenoxycarbonylnaphthalene Synonym
- 1,4-Dihydroxy-naphthalene-2-carboxylic acid phenyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.28 g/mol | CAS Common Chemistry |
| 280.279 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 |
| 3.4702 | RDKit | |
| Molar Refractivity | 78.67810000000003 cm³/mol | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Exact Mass | 280.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 280.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H12O4.
