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Hexachlorocyclopentadiene
CAS: 77-47-4 | C5Cl6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77-47-4
Molecular Formula:
C5Cl6
Molecular Mass:
272.77 g/mol
Names and Synonyms:
Hexachlorocyclopentadiene
1,3-Cyclopentadiene, 1,2,3,4,5,5-hexachloro-
Cyclopentadiene, hexachloro-
1,2,3,4,5,5-Hexachloro-1,3-cyclopentadiene
C 56
HRS 1655
Graphlox
Hexachlorocyclopentadiene
Perchlorocyclopentadiene
Hexachloro-1,3-cyclopentadiene
NSC 9235
1,2,3,4,5,5-Hexachlorocyclopentadiene
Identifiers:
SMILES:
ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl
InChI:
InChI=1S/C5Cl6/c6-1-2(7)4(9)5(10,11)3(1)8
Key Properties
Boiling Point
239 °C
CAS Common Chemistry
Melting Point
-9 °C
CAS Common Chemistry
Density
1.70 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 | 272.77 g/mol | CAS Common Chemistry |
| 272.773 g/mol | RDKit | |
| 269.81311608 g/mol | RDKit | |
| Density | 1.70 g/cm³ | CAS Common Chemistry |
| 1.7019 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hexachlorocyclopentadiene | CAS Common Chemistry |
| Boiling Point | 239 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C(Cl)=C(Cl)C(Cl)(Cl)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C5Cl6/c6-1-2(7)4(9)5(10,11)3(1)8 | CAS Common Chemistry |
| InChI Key | InChIKey=VUNCWTMEJYMOOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -9 °C | CAS Common Chemistry |
| Name | Hexachlorocyclopentadiene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 4.5523 | RDKit |
| Molar Refractivity | 51.901 | RDKit |
