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2-Propen-1-Yl 2-Chloroacetate
CAS: 2916-14-5 | C5H7ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2916-14-5
Molecular Formula:
C5H7ClO2
Molecular Mass:
134.56 g/mol
Names and Synonyms:
2-Propen-1-Yl 2-Chloroacetate
Acetic acid, 2-chloro-, 2-propen-1-yl ester
Acetic acid, chloro-, allyl ester
Acetic acid, chloro-, 2-propenyl ester
2-Propen-1-yl 2-chloroacetate
Allyl chloroacetate
NSC 44997
Chloroacetic acid allyl ester
Identifiers:
SMILES:
C=CCOC(=O)CCl
InChI:
InChI=1S/C5H7ClO2/c1-2-3-8-5(7)4-6/h2H,1,3-4H2
Key Properties
Boiling Point
68-69 °C @ Press: 20 Torr
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 | 134.56 g/mol | CAS Common Chemistry |
| 134.562 g/mol | RDKit | |
| 134.013457144 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1469 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 68-69 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=C)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C5H7ClO2/c1-2-3-8-5(7)4-6/h2H,1,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VMBJJCDVORDOCF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Propen-1-yl 2-chloroacetate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.9544 | RDKit |
| Molar Refractivity | 31.875999999999994 | RDKit |
