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2-Amino-5-Bromothiazole
CAS: 3034-22-8 | C3H3BrN2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3034-22-8
Molecular Formula:
C3H3BrN2S
Molecular Mass:
179.04 g/mol
Names and Synonyms:
2-Amino-5-Bromothiazole
2-Thiazolamine, 5-bromo-
Thiazole, 2-amino-5-bromo-
5-Bromo-2-thiazolamine
2-Amino-5-bromothiazole
5-Bromo-2-aminothiazole
(5-Bromothiazol-2-yl)amine
5-Bromothiazol-2-amine
5-Bromo-1,3-thiazol-2-amine
Identifiers:
SMILES:
N=c1[nH]cc(Br)s1
InChI:
InChI=1S/C3H3BrN2S/c4-2-1-6-3(5)7-2/h1H,(H2,5,6)
Key Properties
Melting Point
94-95 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.04 g/mol | CAS Common Chemistry |
| 179.04200000000003 g/mol | RDKit | |
| 177.920031196 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 32.2244 | RDKit |
