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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 Mass:
104.54 g/mol
Names and Synonyms:
2-Butenoyl Chloride
2-Butenoyl chloride
Crotonoyl chloride
Crotonic acid chloride
β-Methylacryloyl chloride
Identifiers:
SMILES:
CC=CC(=O)Cl
InChI:
InChI=1S/C4H5ClO/c1-2-3-4(5)6/h2-3H,1H3
Key Properties
Boiling Point
124.5 °C
CAS Common Chemistry
Density
1.09 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 | 104.54 g/mol | CAS Common Chemistry |
| 104.536 g/mol | RDKit | |
| 104.00289246 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0905 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 124.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C=CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H5ClO/c1-2-3-4(5)6/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RJUIDDKTATZJFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Butenoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.3279 | RDKit |
| Molar Refractivity | 25.673999999999992 | RDKit |
