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Molecule
6-Methoxy-2-Naphthylacetic Acid
CAS: 23981-47-7 · C13H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23981-47-7
- Molecular Formula
- C13H12O3
- Molecular Mass
- 216.24 g/mol
Identifiers
CAS Registry Number
23981-47-7
SMILES
COc1ccc2cc(CC(=O)O)ccc2c1
InChI Key
PHJFLPMVEFKEPL-UHFFFAOYSA-N
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)
Names and Synonyms
- 6-Methoxy-2-Naphthylacetic Acid Synonym
- 2-Naphthaleneacetic acid, 6-methoxy- Synonym
- 6-Methoxy-2-naphthaleneacetic acid Synonym
- 6-Methoxy-2-naphthylacetic acid Synonym
- 2-(6-Methoxy-2-naphthyl)acetic acid Synonym
- BRL 10720 Synonym
- 2-(2-Methoxynaphthalen-6-yl)acetic acid Synonym
- 2-(6-Methoxynaphthalen-2-yl)acetic acid Synonym
- 2-(6-Methoxynaphthalen-2-yl)aceticacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.24 g/mol | CAS Common Chemistry |
| 216.236 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 |
| 2.4755 | RDKit | |
| Molar Refractivity | 61.839800000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 216.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 216.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H12O3.
