Back to Search
7-Methoxy-1-Naphthaleneacetic Acid
CAS: 6836-22-2 | C13H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6836-22-2
Molecular Formula:
C13H12O3
Molecular Mass:
216.24 g/mol
Names and Synonyms:
7-Methoxy-1-Naphthaleneacetic Acid
1-Naphthaleneacetic acid, 7-methoxy-
7-Methoxy-1-naphthaleneacetic acid
(7-Methoxy-1-naphthyl)acetic acid
2-(7-Methoxynaphthalen-1-yl)acetic acid
Identifiers:
SMILES:
COc1ccc2cccc(CC(=O)O)c2c1
InChI:
InChI=1S/C13H12O3/c1-16-11-6-5-9-3-2-4-10(7-13(14)15)12(9)8-11/h2-6,8H,7H2,1H3,(H,14,15)
Key Properties
Melting Point
155-155.5 °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)CC1=CC=CC2=CC=C(OC)C=C21 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12O3/c1-16-11-6-5-9-3-2-4-10(7-13(14)15)12(9)8-11/h2-6,8H,7H2,1H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=GJPYHKXILUFWKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155-155.5 °C | CAS Common Chemistry |
| Name | 7-Methoxy-1-naphthaleneacetic 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 |
