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Molecule
Methyl 2-Naphthoate
CAS: 2459-25-8 · C12H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2459-25-8
- Molecular Formula
- C12H10O2
- Molecular Mass
- 186.21 g/mol
Identifiers
CAS Registry Number
2459-25-8
SMILES
COC(=O)c1ccc2ccccc2c1
InChI Key
IODOXLXFXNATGI-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O2/c1-14-12(13)11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3
Names and Synonyms
- Methyl 2-Naphthoate Synonym
- 2-Naphthalenecarboxylic acid, methyl ester Synonym
- 2-Naphthoic acid, methyl ester Synonym
- Methyl 2-naphthoate Synonym
- Methyl 2-naphthalenecarboxylate Synonym
- 2-Carbomethoxynaphthalene Synonym
- NSC 17493 Synonym
- Methyl 2-naphthylcarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.21 g/mol | CAS Common Chemistry |
| Boiling Point | 290 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=1C=CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O2/c1-14-12(13)11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IODOXLXFXNATGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77 °C | CAS Common Chemistry |
| Name | Methyl 2-naphthoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.626400000000001 | RDKit |
| 2.6264 | RDKit | |
| Molar Refractivity | 55.28750000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 186.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 186.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10O2.
