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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 Mass:
112.99 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
Key Properties
Boiling Point
69.3 °C
CAS Common Chemistry
Melting Point
-33.8 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.99 g/mol | CAS Common Chemistry |
| 112.98700000000001 g/mol | RDKit | |
| 111.98465555199999 g/mol | RDKit | |
| Boiling Point | 69.3 °C | CAS Common Chemistry |
| Canonical SMILES | ClC(Cl)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H6Cl2/c1-3(2,4)5/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZEOVXNVKXIPWMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -33.8 °C | CAS Common Chemistry |
| Name | 2,2-Dichloropropane | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.2001 | RDKit |
| Molar Refractivity | 25.78499999999999 | RDKit |
