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Molecule
Mcpa Methyl Ester
CAS: 2436-73-9 · C10H11ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2436-73-9
- Molecular Formula
- C10H11ClO3
- Molecular Mass
- 214.65 g/mol
Identifiers
CAS Registry Number
2436-73-9
SMILES
COC(=O)COc1ccc(Cl)cc1C
InChI Key
VWERIRLJUWTNDA-UHFFFAOYSA-N
InChI
InChI=1S/C10H11ClO3/c1-7-5-8(11)3-4-9(7)14-6-10(12)13-2/h3-5H,6H2,1-2H3
Names and Synonyms
- Mcpa Methyl Ester Synonym
- Acetic acid, 2-(4-chloro-2-methylphenoxy)-, methyl ester Synonym
- Acetic acid, [(4-chloro-o-tolyl)oxy]-, methyl ester Synonym
- Acetic acid, (4-chloro-2-methylphenoxy)-, methyl ester Synonym
- Methyl 4-chloro-2-methylphenoxyacetate Synonym
- 2-Methyl-4-chlorophenoxyacetic acid methyl ester Synonym
- MCPA methyl ester Synonym
- (4-Chloro-2-methylphenoxy)acetic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.65 g/mol | CAS Common Chemistry |
| 214.648 g/mol | RDKit | |
| 214.645 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)COC1=CC=C(Cl)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11ClO3/c1-7-5-8(11)3-4-9(7)14-6-10(12)13-2/h3-5H,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VWERIRLJUWTNDA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | MCPA methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.20022 | RDKit |
| 2.2002 | RDKit | |
| 2.23 | chempirical lib | |
| Molar Refractivity | 53.700000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 214.039671892 g/mol | RDKit |
| Boiling Point | 127 °C @ 7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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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MW = 214.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11ClO3.
