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Molecule
3-Hydroxy-4-Methylbenzoic Acid
CAS: 586-30-1 · C8H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 586-30-1
- Molecular Formula
- C8H8O3
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
586-30-1
SMILES
Cc1ccc(C(=O)O)cc1O
InChI Key
ZQLCWPXBHUALQC-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9H,1H3,(H,10,11)
Names and Synonyms
- 3-Hydroxy-4-Methylbenzoic Acid Systematic Name
- Benzoic acid, 3-hydroxy-4-methyl- Synonym
- 3,4-Cresotic acid Synonym
- 3-Hydroxy-4-methylbenzoic acid Synonym
- 3-Hydroxy-p-toluic acid Synonym
- 4-Methyl-3-hydroxybenzoic acid Synonym
- NSC 67717 Synonym
- NSC 75850 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 | |
| Canonical SMILES | O=C(O)C1=CC=C(C(O)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ZQLCWPXBHUALQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205-207 °C | CAS Common Chemistry |
| Name | 3-Hydroxy-4-methylbenzoic 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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1
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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.
