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Molecule
2-Amino-3,5-Dibromobenzaldehyde
CAS: 50910-55-9 · C7H5Br2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50910-55-9
- Molecular Formula
- C7H5Br2NO
- Molecular Mass
- 278.93 g/mol
Identifiers
CAS Registry Number
50910-55-9
SMILES
Nc1c(Br)cc(Br)cc1C=O
InChI Key
RCPAZWISSAVDEA-UHFFFAOYSA-N
InChI
InChI=1S/C7H5Br2NO/c8-5-1-4(3-11)7(10)6(9)2-5/h1-3H,10H2
Names and Synonyms
- 2-Amino-3,5-Dibromobenzaldehyde Synonym
- Benzaldehyde, 2-amino-3,5-dibromo- Synonym
- 2-Amino-3,5-dibromobenzaldehyde Synonym
- 3,5-Dibromo-2-aminobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.93 g/mol | CAS Common Chemistry |
| 278.93100000000004 g/mol | RDKit | |
| 278.931 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=C(Br)C=C(Br)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Br2NO/c8-5-1-4(3-11)7(10)6(9)2-5/h1-3H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RCPAZWISSAVDEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110 °C | CAS Common Chemistry |
| Name | 2-Amino-3,5-dibromobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 2.6063 | RDKit |
| Molar Refractivity | 51.6419 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 276.87378798000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 278.93 g/mol. Edit any field — others recompute live.
