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Molecule
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
Identifiers
CAS Registry Number
175135-17-8
SMILES
FC(F)(F)c1cc(Br)c2[nH]c(S)nc2c1
InChI Key
XUDUCQCVVBSDGY-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-Bromo-1,3-Dihydro-6-(Trifluoromethyl)-2H-Benzimidazole-2-Thione Synonym
- 2H-Benzimidazole-2-thione, 4-bromo-1,3-dihydro-6-(trifluoromethyl)- Synonym
- 4-Bromo-1,3-dihydro-6-(trifluoromethyl)-2H-benzimidazole-2-thione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.10 g/mol | CAS Common Chemistry |
| 297.099 g/mol | RDKit | |
| 298.1 g/mol | chempirical lib | |
| 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 |
| 3.6329 | RDKit | |
| Molar Refractivity | 56.047700000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 295.923065888 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
External Resources
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MW = 297.10 g/mol. Edit any field — others recompute live.
