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6-Methoxy-2-Naphthoic Acid
CAS: 2471-70-7 | C12H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2471-70-7
Molecular Formula:
C12H10O3
Molecular Mass:
202.21 g/mol
Names and Synonyms:
6-Methoxy-2-Naphthoic Acid
2-Naphthalenecarboxylic acid, 6-methoxy-
2-Naphthoic acid, 6-methoxy-
6-Methoxy-2-naphthalenecarboxylic acid
6-Methoxy-2-naphthoic acid
2-Methoxy-6-naphthalenecarboxylic acid
NSC 408786
6-Methoxynaphthalen-2-carboxylic acid
6-Methoxy-2-naphthalenic acid
Identifiers:
SMILES:
COc1ccc2cc(C(=O)O)ccc2c1
InChI:
InChI=1S/C12H10O3/c1-15-11-5-4-8-6-10(12(13)14)3-2-9(8)7-11/h2-7H,1H3,(H,13,14)
Key Properties
Melting Point
209 °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 | 202.21 g/mol | CAS Common Chemistry |
| 202.209 g/mol | RDKit | |
| 202.06299418 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C2C=C(OC)C=CC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O3/c1-15-11-5-4-8-6-10(12(13)14)3-2-9(8)7-11/h2-7H,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=YZBILXXOZFORFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209 °C | CAS Common Chemistry |
| Name | 6-Methoxy-2-naphthoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.5466000000000006 | RDKit |
| Molar Refractivity | 57.45930000000003 | RDKit |
