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4-Bromo-1,3-Dihydro-6-(Trifluoromethyl)-2H-Benzimidazole-2-Thione
CAS: 175135-17-8 | C8H4BrF3N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175135-17-8
Molecular Formula:
C8H4BrF3N2S
Molecular Mass:
297.10 g/mol
Names and Synonyms:
4-Bromo-1,3-Dihydro-6-(Trifluoromethyl)-2H-Benzimidazole-2-Thione
2H-Benzimidazole-2-thione, 4-bromo-1,3-dihydro-6-(trifluoromethyl)-
4-Bromo-1,3-dihydro-6-(trifluoromethyl)-2H-benzimidazole-2-thione
Identifiers:
SMILES:
FC(F)(F)c1cc(Br)c2[nH]c(S)nc2c1
InChI:
InChI=1S/C8H4BrF3N2S/c9-4-1-3(8(10,11)12)2-5-6(4)14-7(15)13-5/h1-2H,(H2,13,14,15)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 297.10 g/mol | CAS Common Chemistry |
| 297.099 g/mol | RDKit | |
| 295.923065888 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC(Br)=C2NC(=S)NC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H4BrF3N2S/c9-4-1-3(8(10,11)12)2-5-6(4)14-7(15)13-5/h1-2H,(H2,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=XUDUCQCVVBSDGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-1,3-dihydro-6-(trifluoromethyl)-2H-benzimidazole-2-thione | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 3.6328999999999994 | RDKit |
| Molar Refractivity | 56.047700000000006 | RDKit |
