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1,1-Dichloroacetone
CAS: 513-88-2 | C3H4Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
513-88-2
Molecular Formula:
C3H4Cl2O
Molecular Weight:
126.97 g/mol
Names and Synonyms:
1,1-Dichloroacetone
NSC 42725
1,1-Dichloropropanone
Dichloromethyl methyl ketone
1,1-Dichloroacetone
α,α-Dichloroacetone
1,1-Dichloro-2-propanone
2-Propanone, 1,1-dichloro-
Identifiers:
SMILES:
CC(=O)C(Cl)Cl
InChI:
InChI=1S/C3H4Cl2O/c1-2(6)3(4)5/h3H,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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.97 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.963920108 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.3791 | RDKit |
| molecular_mass | 126.97 g/mol | Legacy Database |
| density | 1.30 g/cm³ | Legacy Database |
| cas-boiling-point | 120 °C None | Legacy Database |
| cas-canonical-smile | O=C(C)C(Cl)Cl None | Legacy Database |
| cas-density | 1.2985 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H4Cl2O/c1-2(6)3(4)5/h3H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CSVFWMMPUJDVKH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,1-Dichloroacetone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.174999999999997 | RDKit |
