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Molecule
3-Methylsalicylic Acid
CAS: 83-40-9 · C8H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 83-40-9
- Molecular Formula
- C8H8O3
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
83-40-9
SMILES
Cc1cccc(C(=O)O)c1O
InChI Key
WHSXTWFYRGOBGO-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)
Names and Synonyms
- 3-Methylsalicylic Acid Synonym
- Benzoic acid, 2-hydroxy-3-methyl- Synonym
- 2,3-Cresotic acid Synonym
- 2-Hydroxy-3-methylbenzoic acid Synonym
- 3-MS Synonym
- o-Cresotic acid Synonym
- o-Cresotinic acid Synonym
- β-Cresotinic acid Synonym
- o-Homosalicylic acid Synonym
- 2-Hydroxy-m-toluic acid Synonym
- 3-Methylsalicylic acid Synonym
- 2,3-Cresotinic acid Synonym
- 3-Methyl-2-hydroxybenzoic acid Synonym
- Cresotinic acid Synonym
- Cresotic acid Synonym
- Hydroxytoluic acid Synonym
- NSC 17561 Synonym
- NSC 1772 Synonym
- NSC 50796 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.149 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Methylsalicylic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=CC(=C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WHSXTWFYRGOBGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165.5 °C | CAS Common Chemistry |
| Name | 3-Methylsalicylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.39882 | RDKit |
| 1.3988 | RDKit | |
| Molar Refractivity | 39.80310000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 152.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 152.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O3.
