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Molecule
2-Bromo-5-Iodopyrazine
CAS: 622392-04-5 · C4H2BrIN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 622392-04-5
- Molecular Formula
- C4H2BrIN2
- Molecular Mass
- 284.88 g/mol
Identifiers
CAS Registry Number
622392-04-5
SMILES
Brc1cnc(I)cn1
InChI Key
OHTQHZVNZWWYFD-UHFFFAOYSA-N
InChI
InChI=1S/C4H2BrIN2/c5-3-1-8-4(6)2-7-3/h1-2H
Names and Synonyms
- 2-Bromo-5-Iodopyrazine Synonym
- Pyrazine, 2-bromo-5-iodo- Synonym
- 2-Bromo-5-iodopyrazine Synonym
- 5-Bromo-2-iodopyrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.88 g/mol | CAS Common Chemistry |
| 284.882 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 |
| 24.72 Ų | chempirical lib | |
| LogP | 1.8437 | RDKit |
| Molar Refractivity | 42.449000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 283.844608164 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 284.88 g/mol. Edit any field — others recompute live.
