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Molecule
4-Methoxy-1-Naphthalenecarboxylic Acid
CAS: 13041-62-8 · C12H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13041-62-8
- Molecular Formula
- C12H10O3
- Molecular Mass
- 202.21 g/mol
Identifiers
CAS Registry Number
13041-62-8
SMILES
COc1ccc(C(=O)O)c2ccccc12
InChI Key
WRQHSQDGYYDRMX-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-Methoxy-1-Naphthalenecarboxylic Acid Systematic Name
- 1-Naphthalenecarboxylic acid, 4-methoxy- Synonym
- 1-Naphthoic acid, 4-methoxy- Synonym
- 4-Methoxy-1-naphthalenecarboxylic acid Synonym
- 4-Methoxy-1-naphthoic acid Synonym
- 4-Methoxy-α-naphthoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.21 g/mol | CAS Common Chemistry |
| 202.209 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 |
| 2.5466 | RDKit | |
| Molar Refractivity | 57.45930000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 202.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 202.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10O3.
