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Molecule
6-Bromo-3-Pyridinecarboxaldehyde
CAS: 149806-06-4 · C6H4BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 149806-06-4
- Molecular Formula
- C6H4BrNO
- Molecular Mass
- 186.01 g/mol
Identifiers
CAS Registry Number
149806-06-4
SMILES
O=Cc1ccc(Br)nc1
InChI Key
PVUKGNBRJFTFNJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrNO/c7-6-2-1-5(4-9)3-8-6/h1-4H
Names and Synonyms
- 6-Bromo-3-Pyridinecarboxaldehyde Systematic Name
- 3-Pyridinecarboxaldehyde, 6-bromo- Synonym
- 6-Bromo-3-pyridinecarboxaldehyde Synonym
- 2-Bromo-5-pyridinecarboxaldehyde Synonym
- 6-Bromonicotinaldehyde Synonym
- 2-Bromo-5-formylpyridine Synonym
- 3-Formyl-6-bromopyridine Synonym
- 6-Bromopyridine-3-carbaldehyde Synonym
- 2-Bromopyridine-5-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.01 g/mol | CAS Common Chemistry |
| 186.00799999999998 g/mol | RDKit | |
| 186.008 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CN=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrNO/c7-6-2-1-5(4-9)3-8-6/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=PVUKGNBRJFTFNJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100.7-102.2 °C | CAS Common Chemistry |
| Name | 6-Bromo-3-pyridinecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.96 Ų | RDKit |
| 29.43 Ų | chempirical lib | |
| LogP | 1.6565999999999999 | RDKit |
| 1.6566 | RDKit | |
| Molar Refractivity | 37.32450000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 184.947625848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 186.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4BrNO.
