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4-Methoxy-1-Naphthalenecarboxylic Acid
CAS: 13041-62-8 | C12H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13041-62-8
Molecular Formula:
C12H10O3
Molecular Mass:
202.21 g/mol
Names and Synonyms:
4-Methoxy-1-Naphthalenecarboxylic Acid
1-Naphthalenecarboxylic acid, 4-methoxy-
1-Naphthoic acid, 4-methoxy-
4-Methoxy-1-naphthalenecarboxylic acid
4-Methoxy-1-naphthoic acid
4-Methoxy-α-naphthoic acid
Identifiers:
SMILES:
COc1ccc(C(=O)O)c2ccccc12
InChI:
InChI=1S/C12H10O3/c1-15-11-7-6-10(12(13)14)8-4-2-3-5-9(8)11/h2-7H,1H3,(H,13,14)
Key Properties
Melting Point
230 °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=C(OC)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O3/c1-15-11-7-6-10(12(13)14)8-4-2-3-5-9(8)11/h2-7H,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=WRQHSQDGYYDRMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 230 °C | CAS Common Chemistry |
| Name | 4-Methoxy-1-naphthalenecarboxylic 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 | 57.45930000000002 | RDKit |
