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Bromanil
CAS: 488-48-2 | C6Br4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
488-48-2
Molecular Formula:
C6Br4O2
Molecular Mass:
423.68 g/mol
Names and Synonyms:
Bromanil
2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrabromo-
p-Benzoquinone, 2,3,5,6-tetrabromo-
p-Benzoquinone, tetrabromo-
Quinone, tetrabromo-
2,3,5,6-Tetrabromo-2,5-cyclohexadiene-1,4-dione
Bromanil
p-Bromanil
Tetrabromo-p-benzoquinone
Tetrabromoquinone
Tetrabromo-1,4-benzoquinone
2,3,5,6-Tetrabromo-1,4-benzoquinone
2,3,5,6-Tetrabromo-p-benzoquinone
Tetrabromo-p-quinone
Tetrabromobenzoquinone
p-Bromoanil
3,4,5,6-Tetrabromocyclohexadiene-1,2-dione
NSC 36927
Identifiers:
SMILES:
O=C1C(Br)=C(Br)C(=O)C(Br)=C1Br
InChI:
InChI=1S/C6Br4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11
Key Properties
Melting Point
300 °C
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 | 423.68 g/mol | CAS Common Chemistry |
| 419.6631776400001 g/mol | RDKit | |
| Canonical SMILES | O=C1C(Br)=C(Br)C(=O)C(Br)=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6Br4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11 | CAS Common Chemistry |
| InChI Key | InChIKey=LWHDQPLUIFIFFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 300 °C | CAS Common Chemistry |
| Name | Bromanil | 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 | 3.141 | RDKit |
| Molar Refractivity | 59.773999999999994 | RDKit |
