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Mcpa Methyl Ester
CAS: 2436-73-9 | C10H11ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2436-73-9
Molecular Formula:
C10H11ClO3
Molecular Mass:
214.65 g/mol
Names and Synonyms:
Mcpa Methyl Ester
Acetic acid, 2-(4-chloro-2-methylphenoxy)-, methyl ester
Acetic acid, [(4-chloro-o-tolyl)oxy]-, methyl ester
Acetic acid, (4-chloro-2-methylphenoxy)-, methyl ester
Methyl 4-chloro-2-methylphenoxyacetate
2-Methyl-4-chlorophenoxyacetic acid methyl ester
MCPA methyl ester
(4-Chloro-2-methylphenoxy)acetic acid methyl ester
Identifiers:
SMILES:
COC(=O)COc1ccc(Cl)cc1C
InChI:
InChI=1S/C10H11ClO3/c1-7-5-8(11)3-4-9(7)14-6-10(12)13-2/h3-5H,6H2,1-2H3
Key Properties
Boiling Point
127 °C @ Press: 7 Torr
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 | 214.65 g/mol | CAS Common Chemistry |
| 214.648 g/mol | RDKit | |
| 214.039671892 g/mol | RDKit | |
| Boiling Point | 127 °C @ Press: 7 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 53.700000000000024 | RDKit |
