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Chloroacetone
CAS: 78-95-5 | C3H5ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78-95-5
Molecular Formula:
C3H5ClO
Molecular Weight:
92.525 g/mol
Names and Synonyms:
Chloroacetone
Common Name
NSC 30673
Synonym
Methyl chloromethyl ketone
Synonym
Chloro-2-propanone
Synonym
Chloromethyl methyl ketone
Synonym
1-Chloroacetone
Synonym
α-Chloroacetone
Synonym
Monochloroacetone
Synonym
Chloropropanone
Synonym
Chloroacetone
Synonym
Acetonyl chloride
Synonym
1-Chloro-2-propanone
Synonym
2-Propanone, chloro-
Synonym
2-Propanone, 1-chloro-
Synonym
Identifiers:
SMILES:
CC(=O)CCl
InChI:
InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 92.52 g/mol | Legacy Database |
| density | 1.12 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Chloroacetone None | Legacy Database |
| cas-boiling-point | 119.7 °C None | Legacy Database |
| cas-canonical-smile | O=C(C)CCl None | Legacy Database |
| cas-density | 1.123 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BULLHNJGPPOUOX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -44.5 °C None | Legacy Database |
| cas-name | Chloroacetone None | Legacy Database |
| wikipedia-name | Chloroacetone None | Legacy Database |
| LogP | 0.8142 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 92.525 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 92.00289246 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | 21.400999999999993 | RDKit |