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Molecule
5-(Difluoromethoxy)-2-Mercapto-1H-Benzimidazole
CAS: 97963-62-7 · C8H6F2N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 97963-62-7
- Molecular Formula
- C8H6F2N2OS
- Molecular Mass
- 216.21 g/mol
Identifiers
CAS Registry Number
97963-62-7
SMILES
FC(F)Oc1ccc2nc(S)[nH]c2c1
InChI Key
HJMVPNAZPFZXCP-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F2N2OS/c9-7(10)13-4-1-2-5-6(3-4)12-8(14)11-5/h1-3,7H,(H2,11,12,14)
Names and Synonyms
- 5-(Difluoromethoxy)-2-Mercapto-1H-Benzimidazole Systematic Name
- 2H-Benzimidazole-2-thione, 5-(difluoromethoxy)-1,3-dihydro- Synonym
- 5-(Difluoromethoxy)-1,3-dihydro-2H-benzimidazole-2-thione Synonym
- 5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole Synonym
- 5-Difluoromethoxy-2-mercaptobenzimidazole Synonym
- 2-Mercapto-5-difluoromethoxy-1H-benzimidazole Synonym
- SKA 47 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.21 g/mol | CAS Common Chemistry |
| 216.212 g/mol | RDKit | |
| 217.213 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)OC1=CC=C2NC(=S)NC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F2N2OS/c9-7(10)13-4-1-2-5-6(3-4)12-8(14)11-5/h1-3,7H,(H2,11,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=HJMVPNAZPFZXCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141-161 °C (decomp) | CAS Common Chemistry |
| Name | 5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.91 Ų | RDKit |
| LogP | 2.4530000000000003 | RDKit |
| 2.453 | RDKit | |
| Molar Refractivity | 49.97770000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 216.016890252 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 = 216.21 g/mol. Edit any field — others recompute live.
