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6-Methoxy-2-Naphthylacetic Acid
CAS: 23981-47-7 | C13H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23981-47-7
Molecular Formula:
C13H12O3
Molecular Mass:
216.24 g/mol
Names and Synonyms:
6-Methoxy-2-Naphthylacetic Acid
2-Naphthaleneacetic acid, 6-methoxy-
6-Methoxy-2-naphthaleneacetic acid
6-Methoxy-2-naphthylacetic acid
2-(6-Methoxy-2-naphthyl)acetic acid
BRL 10720
2-(2-Methoxynaphthalen-6-yl)acetic acid
2-(6-Methoxynaphthalen-2-yl)acetic acid
2-(6-Methoxynaphthalen-2-yl)aceticacid
Identifiers:
SMILES:
COc1ccc2cc(CC(=O)O)ccc2c1
InChI:
InChI=1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)
Key Properties
Melting Point
203-205 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
| 216.236 g/mol | RDKit | |
| 216.078644244 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=C2C=C(OC)C=CC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=PHJFLPMVEFKEPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203-205 °C | CAS Common Chemistry |
| Name | 6-Methoxy-2-naphthylacetic 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 | 2.4755000000000003 | RDKit |
| Molar Refractivity | 61.839800000000025 | RDKit |
