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Molecule
3-Ethoxy-2-Propenoyl Chloride
CAS: 6191-99-7 · C5H7ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6191-99-7
- Molecular Formula
- C5H7ClO2
- Molecular Mass
- 134.56 g/mol
Identifiers
CAS Registry Number
6191-99-7
SMILES
CCOC=CC(=O)Cl
InChI Key
SFMFACMIOWQIPR-UHFFFAOYSA-N
InChI
InChI=1S/C5H7ClO2/c1-2-8-4-3-5(6)7/h3-4H,2H2,1H3
Names and Synonyms
- 3-Ethoxy-2-Propenoyl Chloride Synonym
- 2-Propenoyl chloride, 3-ethoxy- Synonym
- Acryloyl chloride, 3-ethoxy- Synonym
- 3-Ethoxy-2-propenoyl chloride Synonym
- 3-Ethoxyacryloyl chloride Synonym
- β-Ethoxyacrylic acid chloride Synonym
- β-Ethoxyacryloyl chloride Synonym
- β-Ethoxyacrylic chloride Synonym
- 3-Ethoxyprop-2-enoyl chloride Synonym
- 3-Ethoxyacrylic acid chloride 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 | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 134.013457144 g/mol | RDKit |
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
140
120
100
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40
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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7ClO2.
