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Molecule
2-Bromo-1,4-Benzenediol
CAS: 583-69-7 · C6H5BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 583-69-7
- Molecular Formula
- C6H5BrO2
- Molecular Mass
- 189.01 g/mol
Identifiers
CAS Registry Number
583-69-7
SMILES
Oc1ccc(O)c(Br)c1
InChI Key
REFDOIWRJDGBHY-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H
Names and Synonyms
- 2-Bromo-1,4-Benzenediol Systematic Name
- Bromohydroquinone Synonym
- 1,4-Benzenediol, 2-bromo- Synonym
- Hydroquinone, bromo- Synonym
- 2-Bromo-1,4-benzenediol Synonym
- 2-Bromoquinol Synonym
- 2-Bromohydroquinone Synonym
- 2-Bromo-1,4-hydroquinone Synonym
- 2-Bromo-1,4-dihydroxybenzene Synonym
- 1-Bromo-2,5-dihydroxybenzene Synonym
- NSC 3977 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.01 g/mol | CAS Common Chemistry |
| 189.00799999999998 g/mol | RDKit | |
| 189.008 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC(O)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H | CAS Common Chemistry |
| InChI Key | InChIKey=REFDOIWRJDGBHY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111.5 °C | CAS Common Chemistry |
| Name | 2-Bromo-1,4-benzenediol | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.8603000000000003 | RDKit |
| 1.8603 | RDKit | |
| Molar Refractivity | 37.47160000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 187.9472915 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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4
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 189.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5BrO2.
