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Ethyl 3,5-Dichloro-4-Hydroxybenzoate
CAS: 17302-82-8 | C9H8Cl2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17302-82-8
Molecular Formula:
C9H8Cl2O3
Molecular Mass:
235.07 g/mol
Names and Synonyms:
Ethyl 3,5-Dichloro-4-Hydroxybenzoate
Benzoic acid, 3,5-dichloro-4-hydroxy-, ethyl ester
Ethyl 4-hydroxy-3,5-dichlorobenzoate
Ethyl 3,5-dichloro-4-hydroxybenzoate
3,5-Dichloro-4-hydroxybenzoic acid ethyl ester
NSC 74473
Identifiers:
SMILES:
CCOC(=O)c1cc(Cl)c(O)c(Cl)c1
InChI:
InChI=1S/C9H8Cl2O3/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,12H,2H2,1H3
Key Properties
Melting Point
111-112 °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 | 235.07 g/mol | CAS Common Chemistry |
| 235.066 g/mol | RDKit | |
| 233.985049476 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC(Cl)=C(O)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8Cl2O3/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,12H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WMKNGSJJEMFQOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111-112 °C | CAS Common Chemistry |
| Name | Ethyl 3,5-dichloro-4-hydroxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.875700000000001 | RDKit |
| Molar Refractivity | 54.08330000000002 | RDKit |
