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5-(2-Bromoacetyl)-2-Hydroxybenzaldehyde
CAS: 115787-50-3 | C9H7BrO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
115787-50-3
Molecular Formula:
C9H7BrO3
Molecular Mass:
243.06 g/mol
Names and Synonyms:
5-(2-Bromoacetyl)-2-Hydroxybenzaldehyde
Benzaldehyde, 5-(2-bromoacetyl)-2-hydroxy-
Benzaldehyde, 5-(bromoacetyl)-2-hydroxy-
5-(2-Bromoacetyl)-2-hydroxybenzaldehyde
5-(Bromoacetyl)salicylaldehyde
Identifiers:
SMILES:
O=Cc1cc(C(=O)CBr)ccc1O
InChI:
InChI=1S/C9H7BrO3/c10-4-9(13)6-1-2-8(12)7(3-6)5-11/h1-3,5,12H,4H2
Key Properties
Melting Point
117-118 °C @ Solvent: Dichloromethane
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 | 243.06 g/mol | CAS Common Chemistry |
| 243.056 g/mol | RDKit | |
| 241.957856184 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC(=CC=C1O)C(=O)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C9H7BrO3/c10-4-9(13)6-1-2-8(12)7(3-6)5-11/h1-3,5,12H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LPSGRBXPXIPMPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-118 °C @ Solvent: Dichloromethane | CAS Common Chemistry |
| Name | 5-(2-Bromoacetyl)-2-hydroxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | 1.7823000000000002 | RDKit |
| Molar Refractivity | 51.618800000000014 | RDKit |
