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5-Bromo-3-Methoxy-2-Methylpyridine
CAS: 1150617-80-3 | C7H8BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1150617-80-3
Molecular Formula:
C7H8BrNO
Molecular Mass:
202.05 g/mol
Names and Synonyms:
5-Bromo-3-Methoxy-2-Methylpyridine
Pyridine, 5-bromo-3-methoxy-2-methyl-
5-Bromo-3-methoxy-2-methylpyridine
Identifiers:
SMILES:
COc1cc(Br)cnc1C
InChI:
InChI=1S/C7H8BrNO/c1-5-7(10-2)3-6(8)4-9-5/h3-4H,1-2H3
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 | 202.05 g/mol | CAS Common Chemistry |
| 202.051 g/mol | RDKit | |
| 200.978925976 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 |
| LogP | 2.1611199999999995 | RDKit |
| Molar Refractivity | 43.22600000000001 | RDKit |
