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Molecule
2-Bromo-6-(2-Methyl-1,3-Dioxolan-2-Yl)Pyridine
CAS: 49669-14-9 · C9H10BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 49669-14-9
- Molecular Formula
- C9H10BrNO2
- Molecular Mass
- 244.09 g/mol
Identifiers
CAS Registry Number
49669-14-9
SMILES
CC1(c2cccc(Br)n2)OCCO1
InChI Key
ZRXWMMNBTGBCIL-UHFFFAOYSA-N
InChI
InChI=1S/C9H10BrNO2/c1-9(12-5-6-13-9)7-3-2-4-8(10)11-7/h2-4H,5-6H2,1H3
Names and Synonyms
- 2-Bromo-6-(2-Methyl-1,3-Dioxolan-2-Yl)Pyridine Systematic Name
- Pyridine, 2-bromo-6-(2-methyl-1,3-dioxolan-2-yl)- Synonym
- 2-Bromo-6-(2-methyl-1,3-dioxolan-2-yl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.09 g/mol | CAS Common Chemistry |
| 244.08799999999997 g/mol | RDKit | |
| 244.088 g/mol | RDKit | |
| Canonical SMILES | BrC=1N=C(C=CC1)C2(OCCO2)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10BrNO2/c1-9(12-5-6-13-9)7-3-2-4-8(10)11-7/h2-4H,5-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZRXWMMNBTGBCIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40-42 °C | CAS Common Chemistry |
| Name | 2-Bromo-6-(2-methyl-1,3-dioxolan-2-yl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 31.35 Ų | RDKit |
| 30.82 Ų | chempirical lib | |
| LogP | 2.0636 | RDKit |
| 2.07 | chempirical lib | |
| Molar Refractivity | 51.193000000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 242.98949066 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 = 244.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10BrNO2.
