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Molecule
4-Thiazolecarboxylic Acid, 5-Bromo-, Methyl Ester
CAS: 913836-22-3 · C5H4BrNO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 913836-22-3
- Molecular Formula
- C5H4BrNO2S
- Molecular Mass
- 222.06 g/mol
Identifiers
CAS Registry Number
913836-22-3
SMILES
COC(=O)c1ncsc1Br
InChI Key
AUJMFWXVFMHABB-UHFFFAOYSA-N
InChI
InChI=1S/C5H4BrNO2S/c1-9-5(8)3-4(6)10-2-7-3/h2H,1H3
Names and Synonyms
- 4-Thiazolecarboxylic Acid, 5-Bromo-, Methyl Ester Synonym
- 4-Thiazolecarboxylic acid, 5-bromo-, methyl ester Synonym
- Methyl 5-bromothiazole-4-carboxylate Synonym
- Methyl 5-bromo-1,3-thiazole-4-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.06 g/mol | CAS Common Chemistry |
| 222.063 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1N=CSC1Br | CAS Common Chemistry |
| InChI | InChI=1S/C5H4BrNO2S/c1-9-5(8)3-4(6)10-2-7-3/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AUJMFWXVFMHABB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Thiazolecarboxylic acid, 5-bromo-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| 38.66 Ų | chempirical lib | |
| LogP | 1.6922000000000001 | RDKit |
| 1.6922 | RDKit | |
| Molar Refractivity | 41.15350000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 220.914611468 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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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.
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MW = 222.06 g/mol. Edit any field — others recompute live.
