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2-Bromo-5-Iodopyrazine
CAS: 622392-04-5 | C4H2BrIN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
622392-04-5
Molecular Formula:
C4H2BrIN2
Molecular Mass:
284.88 g/mol
Names and Synonyms:
2-Bromo-5-Iodopyrazine
Pyrazine, 2-bromo-5-iodo-
2-Bromo-5-iodopyrazine
5-Bromo-2-iodopyrazine
Identifiers:
SMILES:
Brc1cnc(I)cn1
InChI:
InChI=1S/C4H2BrIN2/c5-3-1-8-4(6)2-7-3/h1-2H
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 | 284.88 g/mol | CAS Common Chemistry |
| 284.882 g/mol | RDKit | |
| 283.844608164 g/mol | RDKit | |
| Canonical SMILES | BrC1=NC=C(I)N=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H2BrIN2/c5-3-1-8-4(6)2-7-3/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=OHTQHZVNZWWYFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-5-iodopyrazine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 1.8437 | RDKit |
| Molar Refractivity | 42.449000000000005 | RDKit |
