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Benzoic Acid, 3,5-Dichloro-, Ethyl Ester
CAS: 91085-56-2 | C9H8Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91085-56-2
Molecular Formula:
C9H8Cl2O2
Molecular Mass:
219.07 g/mol
Names and Synonyms:
Benzoic Acid, 3,5-Dichloro-, Ethyl Ester
Ethyl 3,5-dichlorobenzoate
Benzoic acid, 3,5-dichloro-, ethyl ester
3,5-Dichlorobenzoic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1cc(Cl)cc(Cl)c1
InChI:
InChI=1S/C9H8Cl2O2/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5H,2H2,1H3
Key Properties
Melting Point
34-36 °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 | 219.07 g/mol | CAS Common Chemistry |
| 219.067 g/mol | RDKit | |
| 217.990134856 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1C=C(Cl)C=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8Cl2O2/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JRLNLVFPSMDPLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34-36 °C | CAS Common Chemistry |
| Name | Benzoic acid, 3,5-dichloro-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.1701000000000015 | RDKit |
| Molar Refractivity | 52.41850000000002 | RDKit |
