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2-Bromo-1,4-Benzenediol
CAS: 583-69-7 | C6H5BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
583-69-7
Molecular Formula:
C6H5BrO2
Molecular Mass:
189.01 g/mol
Names and Synonyms:
2-Bromo-1,4-Benzenediol
1,4-Benzenediol, 2-bromo-
Hydroquinone, bromo-
2-Bromo-1,4-benzenediol
Bromohydroquinone
2-Bromoquinol
2-Bromohydroquinone
2-Bromo-1,4-hydroquinone
2-Bromo-1,4-dihydroxybenzene
1-Bromo-2,5-dihydroxybenzene
NSC 3977
Identifiers:
SMILES:
Oc1ccc(O)c(Br)c1
InChI:
InChI=1S/C6H5BrO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H
Key Properties
Melting Point
111.5 °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 | 189.01 g/mol | CAS Common Chemistry |
| 189.00799999999998 g/mol | RDKit | |
| 187.9472915 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 |
| Molar Refractivity | 37.47160000000001 | RDKit |
