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Methyl 2-Chlorobenzeneacetate
CAS: 57486-68-7 | C9H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57486-68-7
Molecular Formula:
C9H9ClO2
Molecular Mass:
184.62 g/mol
Names and Synonyms:
Methyl 2-Chlorobenzeneacetate
Benzeneacetic acid, 2-chloro-, methyl ester
Methyl 2-chlorobenzeneacetate
Methyl (o-chlorophenyl)acetate
Methyl (2-chlorophenyl)acetate
2-Chlorobenzeneacetic acid methyl ester
(2-Chlorophenyl)acetic acid methyl ester
Identifiers:
SMILES:
COC(=O)Cc1ccccc1Cl
InChI:
InChI=1S/C9H9ClO2/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3
Key Properties
Boiling Point
77-78 °C @ Press: 1.8 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 | 184.62 g/mol | CAS Common Chemistry |
| 184.62199999999999 g/mol | RDKit | |
| 184.029107208 g/mol | RDKit | |
| Boiling Point | 77-78 °C @ Press: 1.8 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CC=1C=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO2/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KHBWTRFWQROKJZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-chlorobenzeneacetate | 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 |
| Molar Refractivity | 47.172000000000025 | RDKit |
