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Molecule
5-Bromo-2-(1-Methylethoxy)Pyridine
CAS: 870521-31-6 · C8H10BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 870521-31-6
- Molecular Formula
- C8H10BrNO
- Molecular Mass
- 216.08 g/mol
Identifiers
CAS Registry Number
870521-31-6
SMILES
CC(C)Oc1ccc(Br)cn1
InChI Key
FSZRSTNRZUIEMA-UHFFFAOYSA-N
InChI
InChI=1S/C8H10BrNO/c1-6(2)11-8-4-3-7(9)5-10-8/h3-6H,1-2H3
Names and Synonyms
- 5-Bromo-2-(1-Methylethoxy)Pyridine Systematic Name
- Pyridine, 5-bromo-2-(1-methylethoxy)- Synonym
- 5-Bromo-2-(1-methylethoxy)pyridine Synonym
- 2-Isopropoxy-5-bromopyridine Synonym
- 5-Bromo-2-isopropoxypyridine Synonym
- 5-Bromo-2-isopropyloxypyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.08 g/mol | CAS Common Chemistry |
| 216.07799999999997 g/mol | RDKit | |
| 216.078 g/mol | RDKit | |
| Canonical SMILES | BrC1=CN=C(OC(C)C)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10BrNO/c1-6(2)11-8-4-3-7(9)5-10-8/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FSZRSTNRZUIEMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-2-(1-methylethoxy)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 22.12 Ų | RDKit |
| 21.59 Ų | chempirical lib | |
| LogP | 2.6313000000000004 | RDKit |
| 2.6313 | RDKit | |
| Molar Refractivity | 47.70100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 214.99457604 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 = 216.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10BrNO.
