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Molecule
2-Bromothiazole
CAS: 3034-53-5 · C3H2BrNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3034-53-5
- Molecular Formula
- C3H2BrNS
- Molecular Mass
- 164.03 g/mol
Identifiers
CAS Registry Number
3034-53-5
SMILES
Brc1nccs1
InChI Key
RXNZFHIEDZEUQM-UHFFFAOYSA-N
InChI
InChI=1S/C3H2BrNS/c4-3-5-1-2-6-3/h1-2H
Names and Synonyms
- 2-Bromothiazole Synonym
- Thiazole, 2-bromo- Synonym
- 2-Bromothiazole Synonym
- 2-Bromo-1,3-thiazole Synonym
- NSC 91532 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.03 g/mol | CAS Common Chemistry |
| 164.02700000000002 g/mol | RDKit | |
| 164.027 g/mol | RDKit | |
| Boiling Point | 171 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=NC=CS1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H2BrNS/c4-3-5-1-2-6-3/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=RXNZFHIEDZEUQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39.5 °C | CAS Common Chemistry |
| Name | 2-Bromothiazole | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 1.9056000000000002 | RDKit |
| 1.9056 | RDKit | |
| Molar Refractivity | 29.813999999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 162.909132164 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 164.03 g/mol. Edit any field — others recompute live.
