Back to Search
Molecule
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
Identifiers
CAS Registry Number
91085-56-2
SMILES
CCOC(=O)c1cc(Cl)cc(Cl)c1
InChI Key
JRLNLVFPSMDPLU-UHFFFAOYSA-N
InChI
InChI=1S/C9H8Cl2O2/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5H,2H2,1H3
Names and Synonyms
- Benzoic Acid, 3,5-Dichloro-, Ethyl Ester Synonym
- Ethyl 3,5-dichlorobenzoate Synonym
- Benzoic acid, 3,5-dichloro-, ethyl ester Synonym
- 3,5-Dichlorobenzoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.07 g/mol | CAS Common Chemistry |
| 219.067 g/mol | RDKit | |
| 219.061 g/mol | chempirical lib | |
| 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 |
| 3.1701 | RDKit | |
| Molar Refractivity | 52.41850000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 217.990134856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 219.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8Cl2O2.
