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Molecule
Ethyl Α-Chlorobenzeneacetate
CAS: 4773-33-5 · C10H11ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4773-33-5
- Molecular Formula
- C10H11ClO2
- Molecular Mass
- 198.65 g/mol
Identifiers
CAS Registry Number
4773-33-5
SMILES
CCOC(=O)C(Cl)c1ccccc1
InChI Key
XXRLJXZVZZXDPP-UHFFFAOYSA-N
InChI
InChI=1S/C10H11ClO2/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
Names and Synonyms
- Ethyl Α-Chlorobenzeneacetate Synonym
- Benzeneacetic acid, α-chloro-, ethyl ester Synonym
- Acetic acid, chlorophenyl-, ethyl ester Synonym
- Ethyl α-chlorobenzeneacetate Synonym
- Ethyl α-chlorophenylacetate Synonym
- Ethyl chlorophenylacetate Synonym
- Ethyl α-chloro-α-phenylacetate Synonym
- Ethyl 2-chloro-2-phenylacetate Synonym
- α-Chlorobenzeneacetic acid ethyl ester Synonym
- NSC 34191 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.65 g/mol | CAS Common Chemistry |
| 198.64900000000003 g/mol | RDKit | |
| 198.649 g/mol | RDKit | |
| 198.646 g/mol | chempirical lib | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.162 g/cm3 @ 16.4 °C | 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 |
| 2.5296 | RDKit | |
| 2.52 | chempirical lib | |
| Molar Refractivity | 51.66900000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 198.044757272 g/mol | RDKit |
| Boiling Point | 132-133 °C @ 13 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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Quick conversion
MW = 198.65 g/mol; density = 1.160 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11ClO2.
