Back to Search
2,4,6-Trichlorobenzoic Acid
CAS: 50-43-1 | C7H3Cl3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50-43-1
Molecular Formula:
C7H3Cl3O2
Molecular Mass:
225.46 g/mol
Names and Synonyms:
2,4,6-Trichlorobenzoic Acid
Benzoic acid, 2,4,6-trichloro-
2,4,6-Trichlorobenzoic acid
Identifiers:
SMILES:
O=C(O)c1c(Cl)cc(Cl)cc1Cl
InChI:
InChI=1S/C7H3Cl3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)
Key Properties
Melting Point
162-165 °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 | 225.46 g/mol | CAS Common Chemistry |
| 225.458 g/mol | RDKit | |
| 223.919862376 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C(Cl)=CC(Cl)=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=RAFFVQBMVYYTQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162-165 °C | CAS Common Chemistry |
| Name | 2,4,6-Trichlorobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.3450000000000006 | RDKit |
| Molar Refractivity | 48.43130000000001 | RDKit |
