Back to Search
Molecule
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 Mass
- 126.97 g/mol
Identifiers
CAS Registry Number
513-88-2
SMILES
CC(=O)C(Cl)Cl
InChI Key
CSVFWMMPUJDVKH-UHFFFAOYSA-N
InChI
InChI=1S/C3H4Cl2O/c1-2(6)3(4)5/h3H,1H3
Names and Synonyms
- 1,1-Dichloroacetone Systematic Name
- 2-Propanone, 1,1-dichloro- Synonym
- 1,1-Dichloro-2-propanone Synonym
- α,α-Dichloroacetone Synonym
- 1,1-Dichloroacetone Synonym
- Dichloromethyl methyl ketone Synonym
- 1,1-Dichloropropanone Synonym
- NSC 42725 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.97 g/mol | CAS Common Chemistry |
| 126.964 g/mol | chempirical lib | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.2985 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 120 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)C(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3H4Cl2O/c1-2(6)3(4)5/h3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CSVFWMMPUJDVKH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dichloroacetone | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 1.3791 | RDKit |
| Molar Refractivity | 26.174999999999997 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
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
Convert
Quick conversion
MW = 126.97 g/mol; density = 1.300 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4Cl2O.
