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Molecule
Methyl 2,4-Dichlorobenzeneacetate
CAS: 55954-23-9 · C9H8Cl2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55954-23-9
- Molecular Formula
- C9H8Cl2O2
- Molecular Mass
- 219.07 g/mol
Identifiers
CAS Registry Number
55954-23-9
SMILES
COC(=O)Cc1ccc(Cl)cc1Cl
InChI Key
SRCVNBFTEARRJY-UHFFFAOYSA-N
InChI
InChI=1S/C9H8Cl2O2/c1-13-9(12)4-6-2-3-7(10)5-8(6)11/h2-3,5H,4H2,1H3
Names and Synonyms
- Methyl 2,4-Dichlorobenzeneacetate Synonym
- Benzeneacetic acid, 2,4-dichloro-, methyl ester Synonym
- Methyl 2,4-dichlorobenzeneacetate Synonym
- Methyl (2,4-dichlorophenyl)acetate Synonym
- 2,4-Dichlorophenylacetic acid methyl ester Synonym
- Methyl 2-(2,4-dichlorophenyl)acetate Synonym
- 2-(2,4-Dichlorophenyl)acetic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.07 g/mol | CAS Common Chemistry |
| 219.067 g/mol | RDKit | |
| 219.061 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)CC1=CC=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C9H8Cl2O2/c1-13-9(12)4-6-2-3-7(10)5-8(6)11/h2-3,5H,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SRCVNBFTEARRJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2,4-dichlorobenzeneacetate | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.7089000000000008 | RDKit |
| 2.7089 | RDKit | |
| 2.69 | chempirical lib | |
| Molar Refractivity | 52.18200000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 217.990134856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| 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.
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MW = 219.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8Cl2O2.
