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Benzeneacetic Acid, 4-Chloro-, Ethyl Ester
CAS: 14062-24-9 | C10H11ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14062-24-9
Molecular Formula:
C10H11ClO2
Molecular Mass:
198.65 g/mol
Names and Synonyms:
Benzeneacetic Acid, 4-Chloro-, Ethyl Ester
Benzeneacetic acid, 4-chloro-, ethyl ester
Acetic acid, (p-chlorophenyl)-, ethyl ester
p-Chlorophenylacetic acid ethyl ester
Ethyl (4-chlorophenyl)acetate
Ethyl (p-chlorophenyl)acetate
Ethyl 4-chlorobenzeneacetate
NSC 368009
(4-Chlorophenyl)acetic acid ethyl ester
4-Chlorobenzeneacetic acid ethyl ester
2-(4-Chlorophenyl)acetic acid ethyl ester
Ethyl 2-(4-chlorophenyl)acetate
Identifiers:
SMILES:
CCOC(=O)Cc1ccc(Cl)cc1
InChI:
InChI=1S/C10H11ClO2/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h3-6H,2,7H2,1H3
Key Properties
Boiling Point
134-135 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
32-34 °C
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 |
| 198.649 g/mol | RDKit | |
| 198.044757272 g/mol | RDKit | |
| Boiling Point | 134-135 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11ClO2/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h3-6H,2,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UTWBWFXECVFDPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32-34 °C | CAS Common Chemistry |
| Name | Benzeneacetic acid, 4-chloro-, ethyl ester | 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 | 2.4456000000000007 | RDKit |
| Molar Refractivity | 51.78900000000003 | RDKit |
