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Chloranil
CAS: 118-75-2 | C6Cl4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
118-75-2
Molecular Formula:
C6Cl4O2
Molecular Mass:
245.88 g/mol
Names and Synonyms:
Chloranil
2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrachloro-
p-Benzoquinone, 2,3,5,6-tetrachloro-
2,3,5,6-Tetrachloro-2,5-cyclohexadiene-1,4-dione
ENT 3797
Chloranil
Dow Seed Disinfectant No. 5
Reranil
Spergon I
Spergon
Spergon Technical
Tetrachlorobenzoquinone
Tetrachloro-p-benzoquinone
2,3,5,6-Tetrachloro-1,4-benzoquinone
Tetrachloroquinone
Tetrachloro-p-quinone
Vulklor
p-Chloranil
Coversan
Tetrachloro-1,4-benzoquinone
2,3,5,6-Tetrachlorobenzoquinone
2,3,5,6-Tetrachloro-p-benzoquinone
2,3,5,6-Tetrachloroquinone
Quinone tetrachloride
α-Chloranil
Psorisan
Actor CL
2,3,5,6-Tetrachlorocyclohexadiene-1,4-dione
1,2,4,5-Tetrachlorobenzoquinone
NSC 8432
2,3,5,6-Tetrachloro-1,4-(p-)-benzoquinone
Identifiers:
SMILES:
O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChI:
InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11
Key Properties
Melting Point
290 °C
CAS Common Chemistry
Density
1.97 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 | 245.88 g/mol | CAS Common Chemistry |
| 245.876 g/mol | RDKit | |
| 243.86523996 g/mol | RDKit | |
| Density | 1.97 g/cm³ | CAS Common Chemistry |
| 1.97 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chloranil | CAS Common Chemistry |
| Canonical SMILES | O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11 | CAS Common Chemistry |
| InChI Key | InChIKey=UGNWTBMOAKPKBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 290 °C | CAS Common Chemistry |
| Name | Chloranil | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.5166 | RDKit |
| Molar Refractivity | 47.477999999999994 | RDKit |
