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Molecule
Benzeneacetic Acid, 4-Chloro-, Ethyl Ester
CAS: 14062-24-9 · C10H11ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14062-24-9
- Molecular Formula
- C10H11ClO2
- Molecular Mass
- 198.65 g/mol
Identifiers
CAS Registry Number
14062-24-9
SMILES
CCOC(=O)Cc1ccc(Cl)cc1
InChI Key
UTWBWFXECVFDPZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H11ClO2/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h3-6H,2,7H2,1H3
Names and Synonyms
- Benzeneacetic Acid, 4-Chloro-, Ethyl Ester Synonym
- Benzeneacetic acid, 4-chloro-, ethyl ester Synonym
- Acetic acid, (p-chlorophenyl)-, ethyl ester Synonym
- p-Chlorophenylacetic acid ethyl ester Synonym
- Ethyl (4-chlorophenyl)acetate Synonym
- Ethyl (p-chlorophenyl)acetate Synonym
- Ethyl 4-chlorobenzeneacetate Synonym
- NSC 368009 Synonym
- (4-Chlorophenyl)acetic acid ethyl ester Synonym
- 4-Chlorobenzeneacetic acid ethyl ester Synonym
- 2-(4-Chlorophenyl)acetic acid ethyl ester Synonym
- Ethyl 2-(4-chlorophenyl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.65 g/mol | CAS Common Chemistry |
| 198.649 g/mol | RDKit | |
| 198.646 g/mol | chempirical lib | |
| 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 |
| 2.4456 | RDKit | |
| 2.52 | chempirical lib | |
| Molar Refractivity | 51.78900000000003 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 | 134-135 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 198.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11ClO2.
