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6-Bromo-2-Pyridinecarboxaldehyde
CAS: 34160-40-2 | C6H4BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34160-40-2
Molecular Formula:
C6H4BrNO
Molecular Mass:
186.01 g/mol
Names and Synonyms:
6-Bromo-2-Pyridinecarboxaldehyde
2-Pyridinecarboxaldehyde, 6-bromo-
Picolinaldehyde, 6-bromo-
6-Bromo-2-pyridinecarboxaldehyde
6-Bromo-2-formylpyridine
2-Bromopyridine-6-carboxaldehyde
6-Bromopicolylaldehyde
2-Bromo-6-formylpyridine
6-Bromopyridine-2-aldehyde
2-Bromopyridyl-6-carboxaldehyde
2-Formyl-6-bromopyridine
6-Bromo-2-pyridinecarbaldehyde
6-Bromopicolinaldehyde
Identifiers:
SMILES:
O=Cc1cccc(Br)n1
InChI:
InChI=1S/C6H4BrNO/c7-6-3-1-2-5(4-9)8-6/h1-4H
Key Properties
Melting Point
80-81.5 °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=NC(Br)=CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrNO/c7-6-3-1-2-5(4-9)8-6/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=QWFHFNGMCPMOCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-81.5 °C | CAS Common Chemistry |
| Name | 6-Bromo-2-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 | 1.6566 | RDKit |
| Molar Refractivity | 37.32450000000001 | RDKit |
