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M-Toluic Acid
CAS: 99-04-7 | C8H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-04-7
Molecular Formula:
C8H8O2
Molecular Mass:
136.15 g/mol
Names and Synonyms:
M-Toluic Acid
Benzoic acid, 3-methyl-
m-Toluic acid
3-Methylbenzoic acid
m-Methylbenzoic acid
β-Methylbenzoic acid
m-Toluic acid
NSC 2214
Identifiers:
SMILES:
Cc1cccc(C(=O)O)c1
InChI:
InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)
Key Properties
Boiling Point
148-150 °C @ Press: 15-16 Torr
CAS Common Chemistry
Melting Point
108.7 °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/M-Toluic_acid | CAS Common Chemistry |
| Boiling Point | 148-150 °C @ Press: 15-16 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=GPSDUZXPYCFOSQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108.7 °C | CAS Common Chemistry |
| Name | 3-Methylbenzoic acid | CAS Common Chemistry |
| m-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 |
