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2,3,5-Tribromopyridine
CAS: 75806-85-8 | C5H2Br3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75806-85-8
Molecular Formula:
C5H2Br3N
Molecular Mass:
315.79 g/mol
Names and Synonyms:
2,3,5-Tribromopyridine
Pyridine, 2,3,5-tribromo-
2,3,5-Tribromopyridine
Identifiers:
SMILES:
Brc1cnc(Br)c(Br)c1
InChI:
InChI=1S/C5H2Br3N/c6-3-1-4(7)5(8)9-2-3/h1-2H
Key Properties
Boiling Point
160 °C
CAS Common Chemistry
Melting Point
46 °C @ Solvent: Ethanol
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 | 315.79 g/mol | CAS Common Chemistry |
| 315.78999999999996 g/mol | RDKit | |
| 312.773735364 g/mol | RDKit | |
| Boiling Point | 160 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CN=C(Br)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H2Br3N/c6-3-1-4(7)5(8)9-2-3/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=BBHYMJRPJFVNPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2,3,5-Tribromopyridine | 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 | 3.3691000000000004 | RDKit |
| Molar Refractivity | 47.337 | RDKit |
