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3,5-Dibromo-4-Methylpyridine
CAS: 3430-23-7 | C6H5Br2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3430-23-7
Molecular Formula:
C6H5Br2N
Molecular Mass:
250.92 g/mol
Names and Synonyms:
3,5-Dibromo-4-Methylpyridine
Pyridine, 3,5-dibromo-4-methyl-
4-Picoline, 3,5-dibromo-
3,5-Dibromo-4-methylpyridine
Identifiers:
SMILES:
Cc1c(Br)cncc1Br
InChI:
InChI=1S/C6H5Br2N/c1-4-5(7)2-9-3-6(4)8/h2-3H,1H3
Key Properties
Melting Point
104-107 °C
CAS Common Chemistry
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 | 250.92 g/mol | CAS Common Chemistry |
| 250.92100000000002 g/mol | RDKit | |
| 248.87887336 g/mol | RDKit | |
| Canonical SMILES | BrC1=CN=CC(Br)=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Br2N/c1-4-5(7)2-9-3-6(4)8/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BNCGUATWCKZLLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104-107 °C | CAS Common Chemistry |
| Name | 3,5-Dibromo-4-methylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 2.915020000000001 | RDKit |
| Molar Refractivity | 44.37400000000001 | RDKit |
