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Hexachloropropene
CAS: 1888-71-7 | C3Cl6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1888-71-7
Molecular Formula:
C3Cl6
Molecular Mass:
248.75 g/mol
Names and Synonyms:
Hexachloropropene
1-Propene, 1,1,2,3,3,3-hexachloro-
Propene, hexachloro-
1,1,2,3,3,3-Hexachloro-1-propene
Hexachloropropene
Hexachloropropylene
Perchloropropylene
Perchloropropene
1,1,1,2,3,3-Hexachloropropene
Hexachloro-1-propene
NSC 7297
Identifiers:
SMILES:
ClC(Cl)=C(Cl)C(Cl)(Cl)Cl
InChI:
InChI=1S/C3Cl6/c4-1(2(5)6)3(7,8)9
Key Properties
Boiling Point
209.5 °C
CAS Common Chemistry
Melting Point
-72.9 °C
CAS Common Chemistry
Density
1.76 g/cm³
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 | 248.75 g/mol | CAS Common Chemistry |
| 248.751 g/mol | RDKit | |
| 245.81311608 g/mol | RDKit | |
| Density | 1.76 g/cm³ | CAS Common Chemistry |
| 1.7632 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hexachloropropene | CAS Common Chemistry |
| Boiling Point | 209.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClC(Cl)=C(Cl)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3Cl6/c4-1(2(5)6)3(7,8)9 | CAS Common Chemistry |
| InChI Key | InChIKey=VFDYKPARTDCDCU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -72.9 °C | CAS Common Chemistry |
| Name | 1,1,2,3,3,3-Hexachloro-1-propene | CAS Common Chemistry |
| Hexachloropropene | CAS Common Chemistry | |
| Heavy Atom Count | 9 | 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 | 4.2421 | RDKit |
| Molar Refractivity | 44.87500000000001 | RDKit |
