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Molecule
5-Methoxysalicylic Acid
CAS: 2612-02-4 · C8H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2612-02-4
- Molecular Formula
- C8H8O4
- Molecular Mass
- 168.15 g/mol
Identifiers
CAS Registry Number
2612-02-4
SMILES
COc1ccc(O)c(C(=O)O)c1
InChI Key
IZZIWIAOVZOBLF-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
Names and Synonyms
- 5-Methoxysalicylic Acid Synonym
- Benzoic acid, 2-hydroxy-5-methoxy- Synonym
- m-Anisic acid, 6-hydroxy- Synonym
- 2-Hydroxy-5-methoxybenzoic acid Synonym
- 5-Methoxy-2-hydroxybenzoic acid Synonym
- 5-Methoxysalicylic acid Synonym
- 6-Methoxy-m-anisic acid Synonym
- NSC 2579 Synonym
- 5-Methoxy-2-hydroxybenzenecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.15 g/mol | CAS Common Chemistry |
| 168.148 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(OC)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=IZZIWIAOVZOBLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-146 °C | CAS Common Chemistry |
| Name | 5-Methoxysalicylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 1.099 | RDKit |
| Molar Refractivity | 41.61810000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 168.042258736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 168.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O4.
