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Molecule
3-Bromo-5-Chloro-2-Pyrazinamine
CAS: 76537-18-3 · C4H3BrClN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76537-18-3
- Molecular Formula
- C4H3BrClN3
- Molecular Mass
- 208.45 g/mol
Identifiers
CAS Registry Number
76537-18-3
SMILES
Nc1ncc(Cl)nc1Br
InChI Key
ACFBUXHJONGLLF-UHFFFAOYSA-N
InChI
InChI=1S/C4H3BrClN3/c5-3-4(7)8-1-2(6)9-3/h1H,(H2,7,8)
Names and Synonyms
- 3-Bromo-5-Chloro-2-Pyrazinamine Synonym
- 2-Pyrazinamine, 3-bromo-5-chloro- Synonym
- Pyrazinamine, 3-bromo-5-chloro- Synonym
- 3-Bromo-5-chloro-2-pyrazinamine Synonym
- 2-Amino-3-bromo-5-chloropyrazine Synonym
- 3-Bromo-5-chloro-2-aminopyrazine Synonym
- (3-Bromo-5-chloropyrazin-2-yl)amine Synonym
- 3-Bromo-5-chloropyrazin-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.45 g/mol | CAS Common Chemistry |
| 208.446 g/mol | RDKit | |
| 208.443 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(Br)C(=NC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H3BrClN3/c5-3-4(7)8-1-2(6)9-3/h1H,(H2,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=ACFBUXHJONGLLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-5-chloro-2-pyrazinamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.8 Ų | RDKit |
| 50.74 Ų | chempirical lib | |
| LogP | 1.4747 | RDKit |
| Molar Refractivity | 39.154399999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 206.919886876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 208.45 g/mol. Edit any field — others recompute live.
