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Molecule
Ethyl 3,5-Dichloro-4-Hydroxybenzoate
CAS: 17302-82-8 · C9H8Cl2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17302-82-8
- Molecular Formula
- C9H8Cl2O3
- Molecular Mass
- 235.07 g/mol
Identifiers
CAS Registry Number
17302-82-8
SMILES
CCOC(=O)c1cc(Cl)c(O)c(Cl)c1
InChI Key
WMKNGSJJEMFQOT-UHFFFAOYSA-N
InChI
InChI=1S/C9H8Cl2O3/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,12H,2H2,1H3
Names and Synonyms
- Ethyl 3,5-Dichloro-4-Hydroxybenzoate Synonym
- Benzoic acid, 3,5-dichloro-4-hydroxy-, ethyl ester Synonym
- Ethyl 4-hydroxy-3,5-dichlorobenzoate Synonym
- Ethyl 3,5-dichloro-4-hydroxybenzoate Synonym
- 3,5-Dichloro-4-hydroxybenzoic acid ethyl ester Synonym
- NSC 74473 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.07 g/mol | CAS Common Chemistry |
| 235.066 g/mol | RDKit | |
| 235.06 g/mol | chempirical lib | |
| 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 |
| 2.8757 | RDKit | |
| Molar Refractivity | 54.08330000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 233.985049476 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 235.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8Cl2O3.
