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Molecule
Acryloyl Chloride
CAS: 814-68-6 · C3H3ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 814-68-6
- Molecular Formula
- C3H3ClO
- Molecular Mass
- 90.51 g/mol
Identifiers
CAS Registry Number
814-68-6
SMILES
C=CC(=O)Cl
InChI Key
HFBMWMNUJJDEQZ-UHFFFAOYSA-N
InChI
InChI=1S/C3H3ClO/c1-2-3(4)5/h2H,1H2
Names and Synonyms
- Acryloyl Chloride Synonym
- 2-Propenoyl chloride Synonym
- Acryloyl chloride Synonym
- Acrylyl chloride Synonym
- Acrylic acid chloride Synonym
- Propenoyl chloride Synonym
- NSC 93770 Synonym
- A 0147 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 90.51 g/mol | CAS Common Chemistry |
| 90.509 g/mol | RDKit | |
| 90.506 g/mol | chempirical lib | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1136 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acryloyl_chloride | CAS Common Chemistry |
| Boiling Point | 75 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C3H3ClO/c1-2-3(4)5/h2H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HFBMWMNUJJDEQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76 °C @ Solvent: Diisopropyl ether | CAS Common Chemistry |
| Name | Acryloyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 0.9378 | RDKit |
| 1.03 | chempirical lib | |
| Molar Refractivity | 21.056999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 89.987242396 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
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 = 90.51 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
