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3,5-Dibromopyridine
CAS: 625-92-3 | C5H3Br2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
625-92-3
Molecular Formula:
C5H3Br2N
Molecular Mass:
236.89 g/mol
Names and Synonyms:
3,5-Dibromopyridine
Pyridine, 3,5-dibromo-
3,5-Dibromopyridine
NSC 6209
Identifiers:
SMILES:
Brc1cncc(Br)c1
InChI:
InChI=1S/C5H3Br2N/c6-4-1-5(7)3-8-2-4/h1-3H
Key Properties
Boiling Point
222 °C
CAS Common Chemistry
Melting Point
112 °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 | 236.89 g/mol | CAS Common Chemistry |
| 236.894 g/mol | RDKit | |
| 234.863223296 g/mol | RDKit | |
| Boiling Point | 222 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CN=CC(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H3Br2N/c6-4-1-5(7)3-8-2-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=SOSPMXMEOFGPIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112 °C | CAS Common Chemistry |
| Name | 3,5-Dibromopyridine | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.6066000000000003 | RDKit |
| Molar Refractivity | 39.63700000000001 | RDKit |
