Back to Search
4-Hydroxy-2-Methylbenzoic Acid
CAS: 578-39-2 | C8H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
578-39-2
Molecular Formula:
C8H8O3
Molecular Mass:
152.15 g/mol
Names and Synonyms:
4-Hydroxy-2-Methylbenzoic Acid
Benzoic acid, 4-hydroxy-2-methyl-
4,2-Cresotic acid
4-Hydroxy-2-methylbenzoic acid
4-Hydroxy-o-toluic acid
2-Methyl-4-hydroxybenzoic acid
NSC 85496
Identifiers:
SMILES:
Cc1cc(O)ccc1C(=O)O
InChI:
InChI=1S/C8H8O3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3,(H,10,11)
Key Properties
Melting Point
182 °C @ Solvent: Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.14899999999997 g/mol | RDKit | |
| 152.047344116 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(O)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=BBMFSGOFUHEVNP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 4-Hydroxy-2-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 | 1.3988200000000002 | RDKit |
| Molar Refractivity | 39.80310000000001 | RDKit |
