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Molecule
3-Chloro-4-Methylbenzoic Acid
CAS: 5162-82-3 · C8H7ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5162-82-3
- Molecular Formula
- C8H7ClO2
- Molecular Mass
- 170.60 g/mol
Identifiers
CAS Registry Number
5162-82-3
SMILES
Cc1ccc(C(=O)O)cc1Cl
InChI Key
SDKUOEOJAXGCLU-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)
Names and Synonyms
- 3-Chloro-4-Methylbenzoic Acid Systematic Name
- Benzoic acid, 3-chloro-4-methyl- Synonym
- p-Toluic acid, 3-chloro- Synonym
- 3-Chloro-4-methylbenzoic acid Synonym
- 3-Chloro-p-toluic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.60 g/mol | CAS Common Chemistry |
| 170.595 g/mol | RDKit | |
| 170.592 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC=C(C(Cl)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=SDKUOEOJAXGCLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196 °C | CAS Common Chemistry |
| Name | 3-Chloro-4-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 | 2.3466199999999997 | RDKit |
| 2.3466 | RDKit | |
| Molar Refractivity | 43.14830000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 170.013457144 g/mol | RDKit |
| Boiling Point | 105-107 °C @ 6.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 170.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO2.
