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2-Ethoxy-1-Naphthalenecarboxylic Acid
CAS: 2224-00-2 | C13H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2224-00-2
Molecular Formula:
C13H12O3
Molecular Mass:
216.24 g/mol
Names and Synonyms:
2-Ethoxy-1-Naphthalenecarboxylic Acid
1-Naphthalenecarboxylic acid, 2-ethoxy-
1-Naphthoic acid, 2-ethoxy-
2-Ethoxy-1-naphthalenecarboxylic acid
2-Ethoxy-1-naphthoic acid
2-Ethoxynaphthalene-1-carboxylic acid
Identifiers:
SMILES:
CCOc1ccc2ccccc2c1C(=O)O
InChI:
InChI=1S/C13H12O3/c1-2-16-11-8-7-9-5-3-4-6-10(9)12(11)13(14)15/h3-8H,2H2,1H3,(H,14,15)
Key Properties
Melting Point
147 °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 | 216.24 g/mol | CAS Common Chemistry |
| 216.23599999999996 g/mol | RDKit | |
| 216.078644244 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(OCC)C=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12O3/c1-2-16-11-8-7-9-5-3-4-6-10(9)12(11)13(14)15/h3-8H,2H2,1H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=MYFBSSDLYGWAHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147 °C | CAS Common Chemistry |
| Name | 2-Ethoxy-1-naphthalenecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.936700000000001 | RDKit |
| Molar Refractivity | 62.07630000000002 | RDKit |
