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Acetyl Chloride
CAS: 75-36-5 | C2H3ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75-36-5
Molecular Formula:
C2H3ClO
Molecular Weight:
78.498 g/mol
Names and Synonyms:
Acetyl Chloride
Common Name
Acetic acid chloride
Synonym
Acetic chloride
Synonym
Ethanoyl chloride
Synonym
Acetyl chloride
Synonym
Identifiers:
SMILES:
CC(=O)Cl
InChI:
InChI=1S/C2H3ClO/c1-2(3)4/h1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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80
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 78.50 g/mol | Legacy Database |
| density | 1.11 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Acetyl_chloride None | Legacy Database |
| cas-boiling-point | 52 °C None | Legacy Database |
| cas-canonical-smile | O=C(Cl)C None | Legacy Database |
| cas-density | 1.1051 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H3ClO/c1-2(3)4/h1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WETWJCDKMRHUPV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -112 °C None | Legacy Database |
| cas-name | Acetyl chloride None | Legacy Database |
| wikipedia-name | Acetyl chloride None | Legacy Database |
| LogP | 0.7717 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 78.498 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 77.987242396 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 16.534 | RDKit |