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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
Names and Synonyms:
Hexachlorobenzene
Benzene, 1,2,3,4,5,6-hexachloro-
Benzene, hexachloro-
1,2,3,4,5,6-Hexachlorobenzene
Bunt-cure
Bunt-no-more
Anticarie
HCB
Hexachlorobenzene
Julin's carbon chloride
No Bunt
No Bunt 40
No Bunt 80
No Bunt Liquid
Perchlorobenzene
Sanocide
Amatin
Co-op Hexa
Pentachlorophenyl chloride
Snieciotox
Zaprawa nasienna sneciotox
HCB (pesticide)
NSC 9243
BHC
Identifiers:
SMILES:
Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChI:
InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9
Key Properties
Boiling Point
325 °C
CAS Common Chemistry
Melting Point
231.8 °C
CAS Common Chemistry
Density
2.04 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 | 284.78 g/mol | CAS Common Chemistry |
| 284.784 g/mol | RDKit | |
| 281.81311608 g/mol | RDKit | |
| Density | 2.04 g/cm³ | CAS Common Chemistry |
| 2.044 g/cm3 @ Temp: 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 |
| Molar Refractivity | 56.502 | RDKit |
