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2-Butenoyl Chloride
CAS: 10487-71-5 | C4H5ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10487-71-5
Molecular Formula:
C4H5ClO
Molecular Weight:
104.536 g/mol
Names and Synonyms:
2-Butenoyl Chloride
β-Methylacryloyl chloride
Crotonic acid chloride
Crotonoyl chloride
2-Butenoyl chloride
Identifiers:
SMILES:
CC=CC(=O)Cl
InChI:
InChI=1S/C4H5ClO/c1-2-3-4(5)6/h2-3H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 104.536 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.00289246 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.3279 | RDKit |
| molecular_mass | 104.54 g/mol | Legacy Database |
| density | 1.09 g/cm³ | Legacy Database |
| cas-boiling-point | 124.5 °C None | Legacy Database |
| cas-canonical-smile | O=C(Cl)C=CC None | Legacy Database |
| cas-density | 1.0905 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H5ClO/c1-2-3-4(5)6/h2-3H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RJUIDDKTATZJFE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Butenoyl chloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.673999999999992 | RDKit |
