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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
Names and Synonyms:
Acryloyl Chloride
2-Propenoyl chloride
Acryloyl chloride
Acrylyl chloride
Acrylic acid chloride
Propenoyl chloride
NSC 93770
A 0147
Identifiers:
SMILES:
C=CC(=O)Cl
InChI:
InChI=1S/C3H3ClO/c1-2-3(4)5/h2H,1H2
Key Properties
Boiling Point
75 °C
CAS Common Chemistry
Melting Point
76 °C @ Solvent: Diisopropyl ether
CAS Common Chemistry
Density
1.11 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 | 90.51 g/mol | CAS Common Chemistry |
| 90.509 g/mol | RDKit | |
| 89.987242396 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1136 g/cm3 @ Temp: 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 |
| Molar Refractivity | 21.056999999999995 | RDKit |
