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3-Ethoxy-2-Propenoyl Chloride
CAS: 6191-99-7 | C5H7ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6191-99-7
Molecular Formula:
C5H7ClO2
Molecular Mass:
134.56 g/mol
Names and Synonyms:
3-Ethoxy-2-Propenoyl Chloride
2-Propenoyl chloride, 3-ethoxy-
Acryloyl chloride, 3-ethoxy-
3-Ethoxy-2-propenoyl chloride
3-Ethoxyacryloyl chloride
β-Ethoxyacrylic acid chloride
β-Ethoxyacryloyl chloride
β-Ethoxyacrylic chloride
3-Ethoxyprop-2-enoyl chloride
3-Ethoxyacrylic acid chloride
Identifiers:
SMILES:
CCOC=CC(=O)Cl
InChI:
InChI=1S/C5H7ClO2/c1-2-8-4-3-5(6)7/h3-4H,2H2,1H3
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 | |
| Canonical SMILES | O=C(Cl)C=COCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H7ClO2/c1-2-8-4-3-5(6)7/h3-4H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SFMFACMIOWQIPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Ethoxy-2-propenoyl chloride | 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 | 1.302 | RDKit |
| Molar Refractivity | 31.625999999999987 | RDKit |
