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Molecule
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
Identifiers
CAS Registry Number
594-20-7
SMILES
CC(C)(Cl)Cl
InChI Key
ZEOVXNVKXIPWMS-UHFFFAOYSA-N
InChI
InChI=1S/C3H6Cl2/c1-3(2,4)5/h1-2H3
Names and Synonyms
- 2,2-Dichloropropane Synonym
- Propane, 2,2-dichloro- Synonym
- 2,2-Dichloropropane Synonym
- Dimethyldichloromethane Synonym
- Dichlorodimethylmethane Synonym
- R 270aa Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.99 g/mol | CAS Common Chemistry |
| 112.98700000000001 g/mol | RDKit | |
| 112.987 g/mol | RDKit | |
| 112.981 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 111.98465555199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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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MW = 112.99 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6Cl2.
