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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
Names and Synonyms:
5-(Difluoromethoxy)-2-Mercapto-1H-Benzimidazole
2H-Benzimidazole-2-thione, 5-(difluoromethoxy)-1,3-dihydro-
5-(Difluoromethoxy)-1,3-dihydro-2H-benzimidazole-2-thione
5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole
5-Difluoromethoxy-2-mercaptobenzimidazole
2-Mercapto-5-difluoromethoxy-1H-benzimidazole
SKA 47
Identifiers:
SMILES:
FC(F)Oc1ccc2nc(S)[nH]c2c1
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)
Key Properties
Melting Point
141-161 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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 |
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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 | 216.21 g/mol | CAS Common Chemistry |
| 216.212 g/mol | RDKit | |
| 216.016890252 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 49.97770000000001 | RDKit |
