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Molecule
2-Amino-5-Bromothiazole
CAS: 3034-22-8 · C3H3BrN2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3034-22-8
- Molecular Formula
- C3H3BrN2S
- Molecular Mass
- 179.04 g/mol
Identifiers
CAS Registry Number
3034-22-8
SMILES
N=c1[nH]cc(Br)s1
InChI Key
ARHCLXWELPFVFQ-UHFFFAOYSA-N
InChI
InChI=1S/C3H3BrN2S/c4-2-1-6-3(5)7-2/h1H,(H2,5,6)
Names and Synonyms
- 2-Amino-5-Bromothiazole Synonym
- 2-Thiazolamine, 5-bromo- Synonym
- Thiazole, 2-amino-5-bromo- Synonym
- 5-Bromo-2-thiazolamine Synonym
- 2-Amino-5-bromothiazole Synonym
- 5-Bromo-2-aminothiazole Synonym
- (5-Bromothiazol-2-yl)amine Synonym
- 5-Bromothiazol-2-amine Synonym
- 5-Bromo-1,3-thiazol-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.04 g/mol | CAS Common Chemistry |
| 179.04200000000003 g/mol | RDKit | |
| 179.042 g/mol | RDKit | |
| 179.035 g/mol | chempirical lib | |
| Canonical SMILES | BrC=1SC(=NC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H3BrN2S/c4-2-1-6-3(5)7-2/h1H,(H2,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=ARHCLXWELPFVFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-95 °C | CAS Common Chemistry |
| Name | 2-Amino-5-bromothiazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.64 Ų | RDKit |
| LogP | 1.31817 | RDKit |
| 1.3182 | RDKit | |
| Molar Refractivity | 32.2244 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 177.920031196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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 = 179.04 g/mol. Edit any field — others recompute live.
