Back to Search
3,5-Dichlorosalicylic Acid
CAS: 320-72-9 | C7H4Cl2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
320-72-9
Molecular Formula:
C7H4Cl2O3
Molecular Mass:
207.01 g/mol
Names and Synonyms:
3,5-Dichlorosalicylic Acid
Benzoic acid, 3,5-dichloro-2-hydroxy-
Salicylic acid, 3,5-dichloro-
3,5-Dichloro-2-hydroxybenzoic acid
3,5-Dichlorosalicylic acid
2-Hydroxy-3,5-dichlorobenzoic acid
NSC 30109
Identifiers:
SMILES:
O=C(O)c1cc(Cl)cc(Cl)c1O
InChI:
InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
Key Properties
Melting Point
220-221 °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 | 207.01 g/mol | CAS Common Chemistry |
| 207.012 g/mol | RDKit | |
| 205.953749348 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(Cl)C=C(Cl)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CNJGWCQEGROXEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220-221 °C | CAS Common Chemistry |
| Name | 3,5-Dichlorosalicylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.3972 | RDKit |
| Molar Refractivity | 45.08610000000001 | RDKit |
