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Molecule
2-Bromo-5-Nitrothiazole
CAS: 3034-48-8 · C3HBrN2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3034-48-8
- Molecular Formula
- C3HBrN2O2S
- Molecular Mass
- 209.02 g/mol
Identifiers
CAS Registry Number
3034-48-8
SMILES
O=[N+]([O-])c1cnc(Br)s1
InChI Key
ANIJFZVZXZQFDH-UHFFFAOYSA-N
InChI
InChI=1S/C3HBrN2O2S/c4-3-5-1-2(9-3)6(7)8/h1H
Names and Synonyms
- 2-Bromo-5-Nitrothiazole Synonym
- Thiazole, 2-bromo-5-nitro- Synonym
- 2-Bromo-5-nitrothiazole Synonym
- 5-Nitro-2-bromothiazole Synonym
- 2-Bromo-5-nitro-1,3-thiazole Synonym
- NSC 91531 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.02 g/mol | CAS Common Chemistry |
| 209.024 g/mol | RDKit | |
| 209.017 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1SC(Br)=NC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3HBrN2O2S/c4-3-5-1-2(9-3)6(7)8/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=ANIJFZVZXZQFDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91 °C | CAS Common Chemistry |
| Name | 2-Bromo-5-nitrothiazole | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.03 Ų | RDKit |
| LogP | 1.8137999999999999 | RDKit |
| 1.8138 | RDKit | |
| Molar Refractivity | 36.4684 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 207.894210372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 209.02 g/mol. Edit any field — others recompute live.
