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Molecule
Benzeneacetic Acid, 4-Chloro-, Methyl Ester
CAS: 52449-43-1 · C9H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 52449-43-1
- Molecular Formula
- C9H9ClO2
- Molecular Mass
- 184.62 g/mol
Identifiers
CAS Registry Number
52449-43-1
SMILES
COC(=O)Cc1ccc(Cl)cc1
InChI Key
WWIYGBWRUXQDND-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO2/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3
Names and Synonyms
- Benzeneacetic Acid, 4-Chloro-, Methyl Ester Systematic Name
- Benzeneacetic acid, 4-chloro-, methyl ester Synonym
- Acetic acid, (p-chlorophenyl)-, methyl ester Synonym
- Methyl 4-chlorobenzeneacetate Synonym
- Methyl (4-chlorophenyl)acetate Synonym
- Methyl (p-chlorophenyl)acetate Synonym
- (4-Chlorophenyl)acetic acid methyl ester Synonym
- Methyl 2-(4-chlorophenyl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.62 g/mol | CAS Common Chemistry |
| 184.622 g/mol | RDKit | |
| 184.619 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)CC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO2/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WWIYGBWRUXQDND-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzeneacetic acid, 4-chloro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.0555 | RDKit |
| 2.13 | chempirical lib | |
| Molar Refractivity | 47.172000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 184.029107208 g/mol | RDKit |
| Boiling Point | 102-103 °C @ 1.2-1.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 184.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9ClO2.
