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Molecule
1,1,3,3-Tetrachloropropanone
CAS: 632-21-3 · C3H2Cl4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 632-21-3
- Molecular Formula
- C3H2Cl4O
- Molecular Mass
- 195.86 g/mol
Identifiers
CAS Registry Number
632-21-3
SMILES
O=C(C(Cl)Cl)C(Cl)Cl
InChI Key
DJWVKJAGMVZYFP-UHFFFAOYSA-N
InChI
InChI=1S/C3H2Cl4O/c4-2(5)1(8)3(6)7/h2-3H
Names and Synonyms
- 1,1,3,3-Tetrachloropropanone Systematic Name
- 2-Propanone, 1,1,3,3-tetrachloro- Synonym
- 1,1,3,3-Tetrachloro-2-propanone Synonym
- 1,1,3,3-Tetrachloroacetone Synonym
- 1,1,3,3-Tetrachloropropanone Synonym
- NSC 137844 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.86 g/mol | CAS Common Chemistry |
| 195.85999999999999 g/mol | RDKit | |
| 195.848 g/mol | chempirical lib | |
| Boiling Point | 183 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C(Cl)Cl)C(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3H2Cl4O/c4-2(5)1(8)3(6)7/h2-3H | CAS Common Chemistry |
| InChI Key | InChIKey=DJWVKJAGMVZYFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,3,3-Tetrachloropropanone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.1629000000000005 | RDKit |
| 2.1629 | RDKit | |
| Molar Refractivity | 35.995000000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 193.885975404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 195.86 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H2Cl4O.
