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Molecule
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
Identifiers
CAS Registry Number
6836-22-2
SMILES
COc1ccc2cccc(CC(=O)O)c2c1
InChI Key
GJPYHKXILUFWKV-UHFFFAOYSA-N
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)
Names and Synonyms
- 7-Methoxy-1-Naphthaleneacetic Acid Systematic Name
- 1-Naphthaleneacetic acid, 7-methoxy- Synonym
- 7-Methoxy-1-naphthaleneacetic acid Synonym
- (7-Methoxy-1-naphthyl)acetic acid Synonym
- 2-(7-Methoxynaphthalen-1-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.24 g/mol | CAS Common Chemistry |
| 216.23599999999996 g/mol | RDKit | |
| 216.236 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 |
| 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.
