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Molecule
Ethyl Α,Α-Dichlorobenzeneacetate
CAS: 5317-66-8 · C10H10Cl2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5317-66-8
- Molecular Formula
- C10H10Cl2O2
- Molecular Mass
- 233.09 g/mol
Identifiers
CAS Registry Number
5317-66-8
SMILES
CCOC(=O)C(Cl)(Cl)c1ccccc1
InChI Key
XNQDHXMQDHWHRU-UHFFFAOYSA-N
InChI
InChI=1S/C10H10Cl2O2/c1-2-14-9(13)10(11,12)8-6-4-3-5-7-8/h3-7H,2H2,1H3
Names and Synonyms
- Ethyl Α,Α-Dichlorobenzeneacetate Synonym
- Benzeneacetic acid, α,α-dichloro-, ethyl ester Synonym
- Acetic acid, dichlorophenyl-, ethyl ester Synonym
- Ethyl α,α-dichlorobenzeneacetate Synonym
- Ethyl 2,2-dichloro-2-phenylacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.09 g/mol | CAS Common Chemistry |
| 233.09400000000002 g/mol | RDKit | |
| 233.094 g/mol | RDKit | |
| 233.088 g/mol | chempirical lib | |
| 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 |
| 2.8801 | RDKit | |
| 3.08 | chempirical lib | |
| Molar Refractivity | 56.45900000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 232.00578492 g/mol | RDKit |
| Boiling Point | 156 °C @ 24 Torr | CAS Common Chemistry |
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
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MW = 233.09 g/mol. Edit any field — others recompute live.
