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4-Chloro-2-Methylbenzoic Acid
CAS: 7499-07-2 | C8H7ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7499-07-2
Molecular Formula:
C8H7ClO2
Molecular Mass:
170.60 g/mol
Names and Synonyms:
4-Chloro-2-Methylbenzoic Acid
Benzoic acid, 4-chloro-2-methyl-
o-Toluic acid, 4-chloro-
4-Chloro-2-methylbenzoic acid
4-Chloro-o-toluic acid
NSC 407521
Identifiers:
SMILES:
Cc1cc(Cl)ccc1C(=O)O
InChI:
InChI=1S/C8H7ClO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
Key Properties
Melting Point
166-167 °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 | 170.60 g/mol | CAS Common Chemistry |
| 170.595 g/mol | RDKit | |
| 170.013457144 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(Cl)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XXFKOBGFMUIWDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166-167 °C | CAS Common Chemistry |
| Name | 4-Chloro-2-methylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.34662 | RDKit |
| Molar Refractivity | 43.14830000000001 | RDKit |
