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Hexachlorobutadiene
CAS: 87-68-3 | C4Cl6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87-68-3
Molecular Formula:
C4Cl6
Molecular Mass:
260.76 g/mol
Names and Synonyms:
Hexachlorobutadiene
1,3-Butadiene, 1,1,2,3,4,4-hexachloro-
Butadiene, hexachloro-
1,1,2,3,4,4-Hexachloro-1,3-butadiene
Hexachloro-1,3-butadiene
Hexachlorobutadiene
C 46
Perchlorobutadiene
Perchloro-1,3-butadiene
HCB
NSC 3701
Identifiers:
SMILES:
ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl
InChI:
InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10
Key Properties
Boiling Point
215 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-21 °C
CAS Common Chemistry
Density
1.56 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 | 260.76 g/mol | CAS Common Chemistry |
| 260.762 g/mol | RDKit | |
| 257.81311608 g/mol | RDKit | |
| Density | 1.56 g/cm³ | CAS Common Chemistry |
| 1.556 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hexachlorobutadiene | CAS Common Chemistry |
| Boiling Point | 215 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10 | CAS Common Chemistry |
| InChI Key | InChIKey=RWNKSTSCBHKHTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -21 °C | CAS Common Chemistry |
| Name | Hexachlorobutadiene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.7574 | RDKit |
| Molar Refractivity | 49.17 | RDKit |
