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Methyl 2-Naphthoate
CAS: 2459-25-8 | C12H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2459-25-8
Molecular Formula:
C12H10O2
Molecular Mass:
186.21 g/mol
Names and Synonyms:
Methyl 2-Naphthoate
2-Naphthalenecarboxylic acid, methyl ester
2-Naphthoic acid, methyl ester
Methyl 2-naphthoate
Methyl 2-naphthalenecarboxylate
2-Carbomethoxynaphthalene
NSC 17493
Methyl 2-naphthylcarboxylate
Identifiers:
SMILES:
COC(=O)c1ccc2ccccc2c1
InChI:
InChI=1S/C12H10O2/c1-14-12(13)11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3
Key Properties
Boiling Point
290 °C
CAS Common Chemistry
Melting Point
77 °C
CAS Common Chemistry
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 | 186.21 g/mol | CAS Common Chemistry |
| 186.06807956 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 55.28750000000003 | RDKit |
