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4-Bromo-2-Hydroxybenzaldehyde
CAS: 22532-62-3 | C7H5BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22532-62-3
Molecular Formula:
C7H5BrO2
Molecular Mass:
201.02 g/mol
Names and Synonyms:
4-Bromo-2-Hydroxybenzaldehyde
Benzaldehyde, 4-bromo-2-hydroxy-
Salicylaldehyde, 4-bromo-
4-Bromo-2-hydroxybenzaldehyde
4-Bromosalicylaldehyde
2-Hydroxy-4-bromobenzaldehyde
Identifiers:
SMILES:
O=Cc1ccc(Br)cc1O
InChI:
InChI=1S/C7H5BrO2/c8-6-2-1-5(4-9)7(10)3-6/h1-4,10H
Key Properties
Boiling Point
48-52 °C @ Press: 0.04 Torr
CAS Common Chemistry
Melting Point
52 °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 | 201.02 g/mol | CAS Common Chemistry |
| 201.01899999999998 g/mol | RDKit | |
| 199.9472915 g/mol | RDKit | |
| Boiling Point | 48-52 °C @ Press: 0.04 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(Br)C=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrO2/c8-6-2-1-5(4-9)7(10)3-6/h1-4,10H | CAS Common Chemistry |
| InChI Key | InChIKey=HXTWKHXDFATMSP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52 °C | CAS Common Chemistry |
| Name | 4-Bromo-2-hydroxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.9672000000000005 | RDKit |
| Molar Refractivity | 41.19430000000001 | RDKit |
