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Molecule
5-(2-Bromoacetyl)-2-Hydroxybenzaldehyde
CAS: 115787-50-3 · C9H7BrO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 115787-50-3
- Molecular Formula
- C9H7BrO3
- Molecular Mass
- 243.06 g/mol
Identifiers
CAS Registry Number
115787-50-3
SMILES
O=Cc1cc(C(=O)CBr)ccc1O
InChI Key
LPSGRBXPXIPMPF-UHFFFAOYSA-N
InChI
InChI=1S/C9H7BrO3/c10-4-9(13)6-1-2-8(12)7(3-6)5-11/h1-3,5,12H,4H2
Names and Synonyms
- 5-(2-Bromoacetyl)-2-Hydroxybenzaldehyde Systematic Name
- Benzaldehyde, 5-(2-bromoacetyl)-2-hydroxy- Synonym
- Benzaldehyde, 5-(bromoacetyl)-2-hydroxy- Synonym
- 5-(2-Bromoacetyl)-2-hydroxybenzaldehyde Synonym
- 5-(Bromoacetyl)salicylaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.06 g/mol | CAS Common Chemistry |
| 243.056 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 |
| 54.37 Ų | RDKit | |
| LogP | 1.7823000000000002 | RDKit |
| 1.7823 | RDKit | |
| 1.73 | chempirical lib | |
| Molar Refractivity | 51.618800000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 241.957856184 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 243.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7BrO3.
