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6-Bromo-3-Pyridinecarboxaldehyde
CAS: 149806-06-4 | C6H4BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
149806-06-4
Molecular Formula:
C6H4BrNO
Molecular Mass:
186.01 g/mol
Names and Synonyms:
6-Bromo-3-Pyridinecarboxaldehyde
3-Pyridinecarboxaldehyde, 6-bromo-
6-Bromo-3-pyridinecarboxaldehyde
2-Bromo-5-pyridinecarboxaldehyde
6-Bromonicotinaldehyde
2-Bromo-5-formylpyridine
3-Formyl-6-bromopyridine
6-Bromopyridine-3-carbaldehyde
2-Bromopyridine-5-carbaldehyde
Identifiers:
SMILES:
O=Cc1ccc(Br)nc1
InChI:
InChI=1S/C6H4BrNO/c7-6-2-1-5(4-9)3-8-6/h1-4H
Key Properties
Melting Point
100.7-102.2 °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 | 186.01 g/mol | CAS Common Chemistry |
| 186.00799999999998 g/mol | RDKit | |
| 184.947625848 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 |
| LogP | 1.6565999999999999 | RDKit |
| Molar Refractivity | 37.32450000000001 | RDKit |
