Back to Search
Ethyl Α,Α-Dichlorobenzeneacetate
CAS: 5317-66-8 | C10H10Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5317-66-8
Molecular Formula:
C10H10Cl2O2
Molecular Mass:
233.09 g/mol
Names and Synonyms:
Ethyl Α,Α-Dichlorobenzeneacetate
Benzeneacetic acid, α,α-dichloro-, ethyl ester
Acetic acid, dichlorophenyl-, ethyl ester
Ethyl α,α-dichlorobenzeneacetate
Ethyl 2,2-dichloro-2-phenylacetate
Identifiers:
SMILES:
CCOC(=O)C(Cl)(Cl)c1ccccc1
InChI:
InChI=1S/C10H10Cl2O2/c1-2-14-9(13)10(11,12)8-6-4-3-5-7-8/h3-7H,2H2,1H3
Key Properties
Boiling Point
156 °C @ Press: 24 Torr
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 | 233.09 g/mol | CAS Common Chemistry |
| 233.09400000000002 g/mol | RDKit | |
| 232.00578492 g/mol | RDKit | |
| Boiling Point | 156 °C @ Press: 24 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(Cl)(Cl)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10Cl2O2/c1-2-14-9(13)10(11,12)8-6-4-3-5-7-8/h3-7H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XNQDHXMQDHWHRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl α,α-dichlorobenzeneacetate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.8801000000000014 | RDKit |
| Molar Refractivity | 56.45900000000003 | RDKit |
