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2,4,6-Tribromoresorcinol
CAS: 2437-49-2 | C6H3Br3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2437-49-2
Molecular Formula:
C6H3Br3O2
Molecular Mass:
346.80 g/mol
Names and Synonyms:
2,4,6-Tribromoresorcinol
1,3-Benzenediol, 2,4,6-tribromo-
Resorcinol, 2,4,6-tribromo-
2,4,6-Tribromo-1,3-benzenediol
2,4,6-Tribromoresorcinol
2,4,6-Tribromo-3-hydroxyphenol
1,3,5-Tribromo-2,4-dihydroxybenzene
NSC 10857
1,3,5-Tribromo-2,6-dihydroxybenzene
Identifiers:
SMILES:
Oc1c(Br)cc(Br)c(O)c1Br
InChI:
InChI=1S/C6H3Br3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H
Key Properties
Melting Point
114-116 °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 | 346.80 g/mol | CAS Common Chemistry |
| 346.8 g/mol | RDKit | |
| 343.76831563600007 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=C(Br)C(O)=C(Br)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Br3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H | CAS Common Chemistry |
| InChI Key | InChIKey=YADZSMVDNYXOOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-116 °C | CAS Common Chemistry |
| Name | 2,4,6-Tribromoresorcinol | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.3852999999999995 | RDKit |
| Molar Refractivity | 52.87160000000001 | RDKit |
