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Molecule
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
Identifiers
CAS Registry Number
87-68-3
SMILES
ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl
InChI Key
RWNKSTSCBHKHTB-UHFFFAOYSA-N
InChI
InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10
Names and Synonyms
- Hexachlorobutadiene Common Name
- 1,3-Butadiene, 1,1,2,3,4,4-hexachloro- Synonym
- Butadiene, hexachloro- Synonym
- 1,1,2,3,4,4-Hexachloro-1,3-butadiene Synonym
- Hexachloro-1,3-butadiene Synonym
- Hexachlorobutadiene Synonym
- C 46 Synonym
- Perchlorobutadiene Synonym
- Perchloro-1,3-butadiene Synonym
- HCB Synonym
- NSC 3701 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.76 g/mol | CAS Common Chemistry |
| 260.762 g/mol | RDKit | |
| 260.744 g/mol | chempirical lib | |
| Density | 1.56 g/cm³ | CAS Common Chemistry |
| 1.556 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hexachlorobutadiene | 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 |
| 4.49 | chempirical lib | |
| Molar Refractivity | 49.17 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 257.81311608 g/mol | RDKit |
| Boiling Point | 215 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 260.76 g/mol; density = 1.560 g/mL. Edit any field — others recompute live.
