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Methyl 2-Phenoxyacetate
CAS: 2065-23-8 | C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2065-23-8
Molecular Formula:
C9H10O3
Molecular Mass:
166.18 g/mol
Names and Synonyms:
Methyl 2-Phenoxyacetate
Acetic acid, 2-phenoxy-, methyl ester
Acetic acid, phenoxy-, methyl ester
Methyl 2-phenoxyacetate
Phenoxyacetic acid methyl ester
Methyl phenoxyacetate
NSC 32414
Identifiers:
SMILES:
COC(=O)COc1ccccc1
InChI:
InChI=1S/C9H10O3/c1-11-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3
Key Properties
Boiling Point
245 °C
CAS Common Chemistry
Melting Point
245 °C
CAS Common Chemistry
Density
1.15 g/cm³
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 | 166.18 g/mol | CAS Common Chemistry |
| 166.17600000000002 g/mol | RDKit | |
| 166.06299418 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1493 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 245 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)COC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-11-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BZCKRPHEZOHHBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245 °C | CAS Common Chemistry |
| Name | Methyl 2-phenoxyacetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.2384 | RDKit |
| Molar Refractivity | 43.953000000000024 | RDKit |
