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Molecule
3-Bromo-5-Fluoro-2-Methoxypyridine
CAS: 884494-81-9 · C6H5BrFNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 884494-81-9
- Molecular Formula
- C6H5BrFNO
- Molecular Mass
- 206.01 g/mol
Identifiers
CAS Registry Number
884494-81-9
SMILES
COc1ncc(F)cc1Br
InChI Key
HSWCOAGQYSBFAK-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrFNO/c1-10-6-5(7)2-4(8)3-9-6/h2-3H,1H3
Names and Synonyms
- 3-Bromo-5-Fluoro-2-Methoxypyridine Systematic Name
- Pyridine, 3-bromo-5-fluoro-2-methoxy- Synonym
- 3-Bromo-5-fluoro-2-methoxypyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.01 g/mol | CAS Common Chemistry |
| 206.01399999999998 g/mol | RDKit | |
| 206.014 g/mol | RDKit | |
| Canonical SMILES | FC1=CN=C(OC)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrFNO/c1-10-6-5(7)2-4(8)3-9-6/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HSWCOAGQYSBFAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-5-fluoro-2-methoxypyridine | 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 | 22.12 Ų | RDKit |
| 21.59 Ų | chempirical lib | |
| LogP | 1.9917999999999998 | RDKit |
| 1.9918 | RDKit | |
| Molar Refractivity | 38.44700000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 204.9538541 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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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 = 206.01 g/mol. Edit any field — others recompute live.
