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Molecule
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
Identifiers
CAS Registry Number
10487-71-5
SMILES
CC=CC(=O)Cl
InChI Key
RJUIDDKTATZJFE-UHFFFAOYSA-N
InChI
InChI=1S/C4H5ClO/c1-2-3-4(5)6/h2-3H,1H3
Names and Synonyms
- 2-Butenoyl Chloride Systematic Name
- 2-Butenoyl chloride Synonym
- Crotonoyl chloride Synonym
- Crotonic acid chloride Synonym
- β-Methylacryloyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.54 g/mol | CAS Common Chemistry |
| 104.536 g/mol | RDKit | |
| 104.533 g/mol | chempirical lib | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0905 g/cm3 @ 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 |
| 1.43 | chempirical lib | |
| Molar Refractivity | 25.673999999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 104.00289246 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 104.54 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5ClO.
