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Molecule
5-Bromo-3-Methoxy-2-Methylpyridine
CAS: 1150617-80-3 · C7H8BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1150617-80-3
- Molecular Formula
- C7H8BrNO
- Molecular Mass
- 202.05 g/mol
Identifiers
CAS Registry Number
1150617-80-3
SMILES
COc1cc(Br)cnc1C
InChI Key
FAWLCNSUYFGYMF-UHFFFAOYSA-N
InChI
InChI=1S/C7H8BrNO/c1-5-7(10-2)3-6(8)4-9-5/h3-4H,1-2H3
Names and Synonyms
- 5-Bromo-3-Methoxy-2-Methylpyridine Synonym
- Pyridine, 5-bromo-3-methoxy-2-methyl- Synonym
- 5-Bromo-3-methoxy-2-methylpyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.05 g/mol | CAS Common Chemistry |
| 202.051 g/mol | RDKit | |
| Canonical SMILES | BrC1=CN=C(C(OC)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8BrNO/c1-5-7(10-2)3-6(8)4-9-5/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FAWLCNSUYFGYMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-3-methoxy-2-methylpyridine | 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 | 2.1611199999999995 | RDKit |
| 2.1611 | RDKit | |
| Molar Refractivity | 43.22600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 200.978925976 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 = 202.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8BrNO.
