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3-Bromo-5-Fluoro-2-Methoxypyridine
CAS: 884494-81-9 | C6H5BrFNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
884494-81-9
Molecular Formula:
C6H5BrFNO
Molecular Mass:
206.01 g/mol
Names and Synonyms:
3-Bromo-5-Fluoro-2-Methoxypyridine
Pyridine, 3-bromo-5-fluoro-2-methoxy-
3-Bromo-5-fluoro-2-methoxypyridine
Identifiers:
SMILES:
COc1ncc(F)cc1Br
InChI:
InChI=1S/C6H5BrFNO/c1-10-6-5(7)2-4(8)3-9-6/h2-3H,1H3
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 | 206.01 g/mol | CAS Common Chemistry |
| 206.01399999999998 g/mol | RDKit | |
| 204.9538541 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 |
| LogP | 1.9917999999999998 | RDKit |
| Molar Refractivity | 38.44700000000002 | RDKit |
