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Molecule
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 Mass
- 126.97 g/mol
Identifiers
CAS Registry Number
534-07-6
SMILES
O=C(CCl)CCl
InChI Key
SUNMBRGCANLOEG-UHFFFAOYSA-N
InChI
InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2
Names and Synonyms
- Bis(Chloromethyl) Ketone Synonym
- 2-Propanone, 1,3-dichloro- Synonym
- 1,3-Dichloro-2-propanone Synonym
- 1,3-Dichloroacetone Synonym
- α,γ-Dichloroacetone Synonym
- Bis(chloromethyl) ketone Synonym
- sym-Dichloroacetone Synonym
- α,α′-Dichloroacetone Synonym
- NSC 8745 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.97 g/mol | CAS Common Chemistry |
| 126.97000000000001 g/mol | RDKit | |
| 126.964 g/mol | chempirical lib | |
| Density | 1.38 g/cm³ | CAS Common Chemistry |
| 1.3826 g/cm3 @ 46 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bis(chloromethyl)_ketone | CAS Common Chemistry |
| Boiling Point | 173.4 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(CCl)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SUNMBRGCANLOEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45 °C | CAS Common Chemistry |
| Name | 1,3-Dichloroacetone | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 1.0331000000000001 | RDKit |
| 1.0331 | RDKit | |
| Molar Refractivity | 26.446999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 125.963920108 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 126.97 g/mol; density = 1.380 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4Cl2O.
