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Molecule
2-Propen-1-Yl 2-Chloroacetate
CAS: 2916-14-5 · C5H7ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2916-14-5
- Molecular Formula
- C5H7ClO2
- Molecular Mass
- 134.56 g/mol
Identifiers
CAS Registry Number
2916-14-5
SMILES
C=CCOC(=O)CCl
InChI Key
VMBJJCDVORDOCF-UHFFFAOYSA-N
InChI
InChI=1S/C5H7ClO2/c1-2-3-8-5(7)4-6/h2H,1,3-4H2
Names and Synonyms
- 2-Propen-1-Yl 2-Chloroacetate Synonym
- Acetic acid, 2-chloro-, 2-propen-1-yl ester Synonym
- Acetic acid, chloro-, allyl ester Synonym
- Acetic acid, chloro-, 2-propenyl ester Synonym
- 2-Propen-1-yl 2-chloroacetate Synonym
- Allyl chloroacetate Synonym
- NSC 44997 Synonym
- Chloroacetic acid allyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.56 g/mol | CAS Common Chemistry |
| 134.562 g/mol | RDKit | |
| 134.559 g/mol | chempirical lib | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1469 g/cm3 @ 20 °C | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 134.013457144 g/mol | RDKit |
| Boiling Point | 68-69 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 134.56 g/mol; density = 1.150 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7ClO2.
