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Molecule
Hexachlorobenzene
CAS: 118-74-1 · C6Cl6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 118-74-1
- Molecular Formula
- C6Cl6
- Molecular Mass
- 284.78 g/mol
Identifiers
CAS Registry Number
118-74-1
SMILES
Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChI Key
CKAPSXZOOQJIBF-UHFFFAOYSA-N
InChI
InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9
Names and Synonyms
- Hexachlorobenzene Synonym
- Benzene, 1,2,3,4,5,6-hexachloro- Synonym
- Benzene, hexachloro- Synonym
- 1,2,3,4,5,6-Hexachlorobenzene Synonym
- Bunt-cure Synonym
- Bunt-no-more Synonym
- Anticarie Synonym
- HCB Synonym
- Hexachlorobenzene Synonym
- Julin's carbon chloride Synonym
- No Bunt Synonym
- No Bunt 40 Synonym
- No Bunt 80 Synonym
- No Bunt Liquid Synonym
- Perchlorobenzene Synonym
- Sanocide Synonym
- Amatin Synonym
- Co-op Hexa Synonym
- Pentachlorophenyl chloride Synonym
- Snieciotox Synonym
- Zaprawa nasienna sneciotox Synonym
- HCB (pesticide) Synonym
- NSC 9243 Synonym
- BHC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.78 g/mol | CAS Common Chemistry |
| 284.784 g/mol | RDKit | |
| 284.766 g/mol | chempirical lib | |
| Density | 2.04 g/cm³ | CAS Common Chemistry |
| 2.044 g/cm3 @ 23 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hexachlorobenzene | CAS Common Chemistry |
| Boiling Point | 325 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9 | CAS Common Chemistry |
| InChI Key | InChIKey=CKAPSXZOOQJIBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 231.8 °C | CAS Common Chemistry |
| Name | Hexachlorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.606999999999999 | RDKit |
| 5.607 | RDKit | |
| Molar Refractivity | 56.502 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 281.81311608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 284.78 g/mol; density = 2.040 g/mL. Edit any field — others recompute live.
