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4-Amino-2,6-Dibromophenol
CAS: 609-21-2 | C6H5Br2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
609-21-2
Molecular Formula:
C6H5Br2NO
Molecular Mass:
266.92 g/mol
Names and Synonyms:
4-Amino-2,6-Dibromophenol
Phenol, 4-amino-2,6-dibromo-
4-Amino-2,6-dibromophenol
2,6-Dibromo-4-aminophenol
3,5-Dibromo-4-hydroxyaniline
NSC 6217
4-Hydroxy-3,5-dibromoaniline
Identifiers:
SMILES:
Nc1cc(Br)c(O)c(Br)c1
InChI:
InChI=1S/C6H5Br2NO/c7-4-1-3(9)2-5(8)6(4)10/h1-2,10H,9H2
Key Properties
Melting Point
191-193 °C @ Solvent: Benzene
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 | 266.92 g/mol | CAS Common Chemistry |
| 264.87378798000003 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=C(N)C=C(Br)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Br2NO/c7-4-1-3(9)2-5(8)6(4)10/h1-2,10H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HFYPXERYZGFDBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 191-193 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 4-Amino-2,6-dibromophenol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 2.4993999999999996 | RDKit |
| Molar Refractivity | 47.919200000000004 | RDKit |
