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Bis(Chloromethyl) Ketone
CAS: 534-07-6 | C3H4Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
534-07-6
Molecular Formula:
C3H4Cl2O
Molecular Weight:
126.97000000000001 g/mol
Names and Synonyms:
Bis(Chloromethyl) Ketone
2-Propanone, 1,3-dichloro-
1,3-Dichloro-2-propanone
1,3-Dichloroacetone
α,γ-Dichloroacetone
Bis(chloromethyl) ketone
sym-Dichloroacetone
α,α′-Dichloroacetone
NSC 8745
Identifiers:
SMILES:
O=C(CCl)CCl
InChI:
InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2
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 | 126.97 g/mol | Legacy Database |
| density | 1.38 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Bis(chloromethyl)_ketone None | Legacy Database |
| cas-boiling-point | 173.4 °C None | Legacy Database |
| cas-canonical-smile | O=C(CCl)CCl None | Legacy Database |
| cas-density | 1.3826 g/cm3 @ Temp: 46 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=SUNMBRGCANLOEG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 45 °C None | Legacy Database |
| cas-name | 1,3-Dichloroacetone None | Legacy Database |
| wikipedia-name | Bis(chloromethyl) ketone None | Legacy Database |
| LogP | 1.0331000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.97000000000001 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 | 2 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 | 26.446999999999996 | RDKit |
