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4-Bromocatechol
CAS: 17345-77-6 | C6H5BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17345-77-6
Molecular Formula:
C6H5BrO2
Molecular Mass:
189.01 g/mol
Names and Synonyms:
4-Bromocatechol
1,2-Benzenediol, 4-bromo-
Pyrocatechol, 4-bromo-
4-Bromo-1,2-benzenediol
4-Bromocatechol
4-Bromopyrocatechol
1-Bromo-3,4-dihydroxybenzene
p-Bromocatechol
4-Bromo-1,2-dihydroxybenzene
3,4-Dihydroxybromobenzene
5-Bromo-2-hydroxyphenol
Identifiers:
SMILES:
Oc1ccc(Br)cc1O
InChI:
InChI=1S/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
Key Properties
Melting Point
86 °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 |
| 189.008 g/mol | RDKit | |
| 187.9472915 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 | RDKit |
