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1-Propene, 1,2-Dichloro-
CAS: 563-54-2 | C3H4Cl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
563-54-2
Molecular Formula:
C3H4Cl2
Molecular Weight:
110.971 g/mol
Names and Synonyms:
1-Propene, 1,2-Dichloro-
1,2-Dichloro-1-propene
1,2-Dichloropropylene
Propene, 1,2-dichloro-
1-Propene, 1,2-dichloro-
Identifiers:
SMILES:
CC(Cl)=CCl
InChI:
InChI=1S/C3H4Cl2/c1-3(5)2-4/h2H,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 110.97 g/mol | Legacy Database |
| cas-boiling-point | 75 °C None | Legacy Database |
| cas-canonical-smile | ClC=C(Cl)C None | Legacy Database |
| cas-inchi | InChI=1S/C3H4Cl2/c1-3(5)2-4/h2H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PPKPKFIWDXDAGC-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Propene, 1,2-dichloro- None | Legacy Database |
| LogP | 2.3253000000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 110.971 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 109.969005488 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.462999999999994 | RDKit |
