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2,3,5-Trichloro-6-Hydroxybenzoic Acid
CAS: 40932-60-3 | C7H3Cl3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40932-60-3
Molecular Formula:
C7H3Cl3O3
Molecular Mass:
241.46 g/mol
Names and Synonyms:
2,3,5-Trichloro-6-Hydroxybenzoic Acid
Benzoic acid, 2,3,5-trichloro-6-hydroxy-
Salicylic acid, 3,5,6-trichloro-
2,3,5-Trichloro-6-hydroxybenzoic acid
3,5,6-Trichlorosalicylic acid
3,5,6-Trichloro-2-hydroxybenzoic acid
Identifiers:
SMILES:
O=C(O)c1c(O)c(Cl)cc(Cl)c1Cl
InChI:
InChI=1S/C7H3Cl3O3/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1,11H,(H,12,13)
Key Properties
Melting Point
207 °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 | 241.46 g/mol | CAS Common Chemistry |
| 241.457 g/mol | RDKit | |
| 239.914776996 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C(Cl)=C(Cl)C=C(Cl)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl3O3/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1,11H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=IIHCUZVBIMTHEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 207 °C | CAS Common Chemistry |
| Name | 2,3,5-Trichloro-6-hydroxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 3.0505999999999993 | RDKit |
| Molar Refractivity | 50.09610000000001 | RDKit |
