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Molecule
6-Bromo-3-Fluoro-2-Pyridinecarboxaldehyde
CAS: 885267-36-7 · C6H3BrFNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 885267-36-7
- Molecular Formula
- C6H3BrFNO
- Molecular Mass
- 204.00 g/mol
Identifiers
CAS Registry Number
885267-36-7
SMILES
O=Cc1nc(Br)ccc1F
InChI Key
BFBRCFKSFRYJGE-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrFNO/c7-6-2-1-4(8)5(3-10)9-6/h1-3H
Names and Synonyms
- 6-Bromo-3-Fluoro-2-Pyridinecarboxaldehyde Systematic Name
- 2-Pyridinecarboxaldehyde, 6-bromo-3-fluoro- Synonym
- 6-Bromo-3-fluoro-2-pyridinecarboxaldehyde Synonym
- 6-Bromo-3-fluoropyridine-2-carboxaldehyde Synonym
- 6-Bromo-3-fluoropicolinaldehyde Synonym
- 6-Bromo-3-fluoro-2-formylpyridine Synonym
- 2-Bromo-5-fluoro-6-formylpyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.00 g/mol | CAS Common Chemistry |
| 203.998 g/mol | RDKit | |
| Canonical SMILES | O=CC1=NC(Br)=CC=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrFNO/c7-6-2-1-4(8)5(3-10)9-6/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=BFBRCFKSFRYJGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-3-fluoro-2-pyridinecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.7956999999999999 | RDKit |
| 1.7957 | RDKit | |
| Molar Refractivity | 37.282500000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 202.938204036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 204.00 g/mol. Edit any field — others recompute live.
