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Molecule
2-Naphthalenecarboxylic Acid, 3-Hydroxy-, Methyl Ester
CAS: 883-99-8 · C12H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 883-99-8
- Molecular Formula
- C12H10O3
- Molecular Mass
- 202.21 g/mol
Identifiers
CAS Registry Number
883-99-8
SMILES
COC(=O)c1cc2ccccc2cc1O
InChI Key
YVVBECLPRBAATK-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O3/c1-15-12(14)10-6-8-4-2-3-5-9(8)7-11(10)13/h2-7,13H,1H3
Names and Synonyms
- 2-Naphthalenecarboxylic Acid, 3-Hydroxy-, Methyl Ester Synonym
- 2-Naphthalenecarboxylic acid, 3-hydroxy-, methyl ester Synonym
- 2-Naphthoic acid, 3-hydroxy-, methyl ester Synonym
- Methyl 3-hydroxy-2-naphthoate Synonym
- 2-Hydroxy-3-naphthoic acid methyl ester Synonym
- Methyl 3-hydroxy-2-naphthalenecarboxylate Synonym
- Methyl 2-hydroxy-3-naphthoate Synonym
- 2-Hydroxynaphthalene-3-carboxylic acid methyl ester Synonym
- 3-(Methoxycarbonyl)-2-naphthol Synonym
- 3-Carbomethoxy-2-naphthol Synonym
- Methyl 2-hydroxynaphthalene-3-carboxylate Synonym
- NSC 25175 Synonym
- Methyl 2-hydroxy-3-naphthoic acid Synonym
- 3-Hydroxy-2-naphthoic acid methyl ester Synonym
- 3-Hydroxy-2-naphthalenecarboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.21 g/mol | CAS Common Chemistry |
| 202.209 g/mol | RDKit | |
| Boiling Point | 206 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CC=2C=CC=CC2C=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O3/c1-15-12(14)10-6-8-4-2-3-5-9(8)7-11(10)13/h2-7,13H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YVVBECLPRBAATK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75.5 °C | CAS Common Chemistry |
| Name | 2-Naphthalenecarboxylic acid, 3-hydroxy-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.332000000000001 | RDKit |
| 2.332 | RDKit | |
| Molar Refractivity | 56.95230000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 202.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
100
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20
0 ppm
| 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.
External Resources
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MW = 202.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10O3.
