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Ethyl Α-Chlorobenzeneacetate
CAS: 4773-33-5 | C10H11ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4773-33-5
Molecular Formula:
C10H11ClO2
Molecular Mass:
198.65 g/mol
Names and Synonyms:
Ethyl Α-Chlorobenzeneacetate
Benzeneacetic acid, α-chloro-, ethyl ester
Acetic acid, chlorophenyl-, ethyl ester
Ethyl α-chlorobenzeneacetate
Ethyl α-chlorophenylacetate
Ethyl chlorophenylacetate
Ethyl α-chloro-α-phenylacetate
Ethyl 2-chloro-2-phenylacetate
α-Chlorobenzeneacetic acid ethyl ester
NSC 34191
Identifiers:
SMILES:
CCOC(=O)C(Cl)c1ccccc1
InChI:
InChI=1S/C10H11ClO2/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
Key Properties
Boiling Point
132-133 °C @ Press: 13 Torr
CAS Common Chemistry
Density
1.16 g/cm³
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 | 198.65 g/mol | CAS Common Chemistry |
| 198.64900000000003 g/mol | RDKit | |
| 198.044757272 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.162 g/cm3 @ Temp: 16.4 °C | CAS Common Chemistry | |
| Boiling Point | 132-133 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(Cl)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11ClO2/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XXRLJXZVZZXDPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl α-chlorobenzeneacetate | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.5296000000000003 | RDKit |
| Molar Refractivity | 51.66900000000003 | RDKit |
