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O-Toluic Acid
CAS: 118-90-1 | C8H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
118-90-1
Molecular Formula:
C8H8O2
Molecular Mass:
136.15 g/mol
Names and Synonyms:
O-Toluic Acid
Benzoic acid, 2-methyl-
o-Toluic acid
2-Methylbenzoic acid
o-Toluylic acid
o-Methylbenzoic acid
NSC 2193
Identifiers:
SMILES:
Cc1ccccc1C(=O)O
InChI:
InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
Key Properties
Boiling Point
259 °C
CAS Common Chemistry
Melting Point
103.7 °C
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 | 136.15 g/mol | CAS Common Chemistry |
| 136.052429496 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/O-Toluic_acid | CAS Common Chemistry |
| Boiling Point | 259 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ZWLPBLYKEWSWPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103.7 °C | CAS Common Chemistry |
| Name | 2-Methylbenzoic acid | CAS Common Chemistry |
| o-Toluic acid | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.69322 | RDKit |
| Molar Refractivity | 38.13830000000001 | RDKit |
