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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 Mass:
92.52 g/mol
Names and Synonyms:
Chloroacetone
2-Propanone, 1-chloro-
2-Propanone, chloro-
1-Chloro-2-propanone
Acetonyl chloride
Chloroacetone
Chloropropanone
Monochloroacetone
α-Chloroacetone
1-Chloroacetone
Chloromethyl methyl ketone
Chloro-2-propanone
Methyl chloromethyl ketone
NSC 30673
Identifiers:
SMILES:
CC(=O)CCl
InChI:
InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3
Key Properties
Boiling Point
119.7 °C
CAS Common Chemistry
Melting Point
-44.5 °C
CAS Common Chemistry
Density
1.12 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 | 92.52 g/mol | CAS Common Chemistry |
| 92.525 g/mol | RDKit | |
| 92.00289246 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.123 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chloroacetone | CAS Common Chemistry |
| Boiling Point | 119.7 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BULLHNJGPPOUOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -44.5 °C | CAS Common Chemistry |
| Name | Chloroacetone | 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 | 0.8142 | RDKit |
| Molar Refractivity | 21.400999999999993 | RDKit |
