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Molecule
4-Bromocatechol
CAS: 17345-77-6 · C6H5BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17345-77-6
- Molecular Formula
- C6H5BrO2
- Molecular Mass
- 189.01 g/mol
Identifiers
CAS Registry Number
17345-77-6
SMILES
Oc1ccc(Br)cc1O
InChI Key
AQVKHRQMAUJBBP-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
Names and Synonyms
- 4-Bromocatechol Synonym
- 4-Bromocatechol Synonym
- 1,2-Benzenediol, 4-bromo- Synonym
- Pyrocatechol, 4-bromo- Synonym
- 4-Bromo-1,2-benzenediol Synonym
- 4-Bromopyrocatechol Synonym
- 1-Bromo-3,4-dihydroxybenzene Synonym
- p-Bromocatechol Synonym
- 4-Bromo-1,2-dihydroxybenzene Synonym
- 3,4-Dihydroxybromobenzene Synonym
- 5-Bromo-2-hydroxyphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.01 g/mol | CAS Common Chemistry |
| 189.008 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H | CAS Common Chemistry |
| InChI Key | InChIKey=AQVKHRQMAUJBBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86 °C | CAS Common Chemistry |
| Name | 4-Bromocatechol | 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 | 1.8603 | 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
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.
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.
