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Thifluzamide
CAS: 130000-40-7 | C13H6Br2F6N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
130000-40-7
Molecular Formula:
C13H6Br2F6N2O2S
Molecular Mass:
528.07 g/mol
Names and Synonyms:
Thifluzamide
5-Thiazolecarboxamide, N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-
N-[2,6-Dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-5-thiazolecarboxamide
MON 24000
Thifluzamide
Greatam
Pulsor
2′,6′-Dibromo-2-methyl-4′-trifluoromethoxy-4-trifluoromethyl-1,3-thiazole-5-carboxyanilide
Identifiers:
SMILES:
Cc1nc(C(F)(F)F)c(C(O)=Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1
InChI:
InChI=1S/C13H6Br2F6N2O2S/c1-4-22-10(12(16,17)18)9(26-4)11(24)23-8-6(14)2-5(3-7(8)15)25-13(19,20)21/h2-3H,1H3,(H,23,24)
Key Properties
Melting Point
178 °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 | 528.07 g/mol | CAS Common Chemistry |
| 528.066 g/mol | RDKit | |
| 525.842091952 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=C(Br)C=C(OC(F)(F)F)C=C1Br)C=2SC(=NC2C(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H6Br2F6N2O2S/c1-4-22-10(12(16,17)18)9(26-4)11(24)23-8-6(14)2-5(3-7(8)15)25-13(19,20)21/h2-3H,1H3,(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=WOSNCVAPUOFXEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178 °C | CAS Common Chemistry |
| Name | Thifluzamide | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.71000000000001 Ų | RDKit |
| LogP | 6.530220000000002 | RDKit |
| Molar Refractivity | 89.20380000000002 | RDKit |
