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Phenylmethyl 2-Chloroacetate
CAS: 140-18-1 | C9H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
140-18-1
Molecular Formula:
C9H9ClO2
Molecular Mass:
184.62 g/mol
Names and Synonyms:
Phenylmethyl 2-Chloroacetate
Acetic acid, 2-chloro-, phenylmethyl ester
Acetic acid, chloro-, benzyl ester
Acetic acid, chloro-, phenylmethyl ester
Phenylmethyl 2-chloroacetate
Benzyl chloroacetate
Benzyl α-chloroacetate
Chloroacetic acid benzyl ester
NSC 8061
Benzyl 2-chloroacetate
Identifiers:
SMILES:
O=C(CCl)OCc1ccccc1
InChI:
InChI=1S/C9H9ClO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2
Key Properties
Boiling Point
132 °C @ Press: 12 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 |
| 184.62200000000004 g/mol | RDKit | |
| 184.029107208 g/mol | RDKit | |
| Boiling Point | 132 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SOGXBRHOWDEKQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenylmethyl 2-chloroacetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.9686000000000001 | RDKit |
| Molar Refractivity | 46.95800000000003 | RDKit |
