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Molecule
1,1-Dichloropropene
CAS: 563-58-6 · C3H4Cl2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 563-58-6
- Molecular Formula
- C3H4Cl2
- Molecular Mass
- 110.97 g/mol
Identifiers
CAS Registry Number
563-58-6
SMILES
CC=C(Cl)Cl
InChI Key
ZAIDIVBQUMFXEC-UHFFFAOYSA-N
InChI
InChI=1S/C3H4Cl2/c1-2-3(4)5/h2H,1H3
Names and Synonyms
- 1,1-Dichloropropene Systematic Name
- 1-Propene, 1,1-dichloro- Synonym
- Propene, 1,1-dichloro- Synonym
- 1,1-Dichloropropene Synonym
- 1,1-Dichloropropylene Synonym
- 1,1-Dichloro-1-propene Synonym
- NSC 6201 Synonym
- 1, 1-Dichloro-1-propylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.97 g/mol | CAS Common Chemistry |
| 110.971 g/mol | RDKit | |
| 110.965 g/mol | chempirical lib | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.1675 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 76.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClC(Cl)=CC | CAS Common Chemistry |
| InChI | InChI=1S/C3H4Cl2/c1-2-3(4)5/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZAIDIVBQUMFXEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dichloropropene | 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 | 2.3253000000000004 | RDKit |
| 2.3253 | RDKit | |
| 2.19 | chempirical lib | |
| Molar Refractivity | 25.462999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 109.969005488 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
160
140
120
100
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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
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Quick conversion
MW = 110.97 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4Cl2.
