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2,4,6-Tribromo-3-Hydroxybenzaldehyde
CAS: 2737-22-6 | C7H3Br3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2737-22-6
Molecular Formula:
C7H3Br3O2
Molecular Mass:
358.81 g/mol
Names and Synonyms:
2,4,6-Tribromo-3-Hydroxybenzaldehyde
Benzaldehyde, 2,4,6-tribromo-3-hydroxy-
2,4,6-Tribromo-3-hydroxybenzaldehyde
Identifiers:
SMILES:
O=Cc1c(Br)cc(Br)c(O)c1Br
InChI:
InChI=1S/C7H3Br3O2/c8-4-1-5(9)7(12)6(10)3(4)2-11/h1-2,12H
Key Properties
Melting Point
119.5 °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 | 358.81 g/mol | CAS Common Chemistry |
| 358.811 g/mol | RDKit | |
| 355.76831563600007 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C(Br)=CC(Br)=C(O)C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Br3O2/c8-4-1-5(9)7(12)6(10)3(4)2-11/h1-2,12H | CAS Common Chemistry |
| InChI Key | InChIKey=FAWOIFAFFUDNJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119.5 °C | CAS Common Chemistry |
| Name | 2,4,6-Tribromo-3-hydroxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.4922 | RDKit |
| Molar Refractivity | 56.594300000000004 | RDKit |
