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2,2-Dichloropropane
CAS: 594-20-7 | C3H6Cl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
594-20-7
Molecular Formula:
C3H6Cl2
Molecular Weight:
112.98700000000001 g/mol
Names and Synonyms:
2,2-Dichloropropane
Propane, 2,2-dichloro-
2,2-Dichloropropane
Dimethyldichloromethane
Dichlorodimethylmethane
R 270aa
Identifiers:
SMILES:
CC(C)(Cl)Cl
InChI:
InChI=1S/C3H6Cl2/c1-3(2,4)5/h1-2H3
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 |
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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 | 112.98700000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 111.98465555199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.2001 | RDKit |
| molecular_mass | 112.99 g/mol | Legacy Database |
| cas-boiling-point | 69.3 °C None | Legacy Database |
| cas-canonical-smile | ClC(Cl)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6Cl2/c1-3(2,4)5/h1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZEOVXNVKXIPWMS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -33.8 °C None | Legacy Database |
| cas-name | 2,2-Dichloropropane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.78499999999999 | RDKit |
