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Molecule
2,3,5,6-Tetrabromo-1,4-Benzenediol
CAS: 2641-89-6 · C6H2Br4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2641-89-6
- Molecular Formula
- C6H2Br4O2
- Molecular Mass
- 425.70 g/mol
Identifiers
CAS Registry Number
2641-89-6
SMILES
Oc1c(Br)c(Br)c(O)c(Br)c1Br
InChI Key
DTFQULSULHRJOA-UHFFFAOYSA-N
InChI
InChI=1S/C6H2Br4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H
Names and Synonyms
- 2,3,5,6-Tetrabromo-1,4-Benzenediol Synonym
- 1,4-Benzenediol, 2,3,5,6-tetrabromo- Synonym
- Hydroquinone, tetrabromo- Synonym
- 2,3,5,6-Tetrabromo-1,4-benzenediol Synonym
- Tetrabromohydroquinone Synonym
- 2,3,5,6-Tetrabromohydroquinone Synonym
- Tetrabromo-p-hydroquinone Synonym
- Hydrobromanil Synonym
- NSC 508878 Synonym
- Tetrabromo-1,4-hydroquinone Synonym
- 2,3,5,6-Tetrabromo-1,4-hydroquinone Synonym
- 1,4-Dihydroxy-2,3,5,6-tetrabromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 425.70 g/mol | CAS Common Chemistry |
| 425.69599999999997 g/mol | RDKit | |
| 425.696 g/mol | RDKit | |
| Canonical SMILES | BrC=1C(Br)=C(O)C(Br)=C(Br)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Br4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H | CAS Common Chemistry |
| InChI Key | InChIKey=DTFQULSULHRJOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 244 °C | CAS Common Chemistry |
| Name | 2,3,5,6-Tetrabromo-1,4-benzenediol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 4.147800000000001 | RDKit |
| 4.1478 | RDKit | |
| Molar Refractivity | 60.571600000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 421.67882770400007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 425.70 g/mol. Edit any field — others recompute live.
