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6-Nitro-2-(Trifluoromethyl)-1H-Benzimidazole
CAS: 327-19-5 | C8H4F3N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
327-19-5
Molecular Formula:
C8H4F3N3O2
Molecular Mass:
231.13 g/mol
Names and Synonyms:
6-Nitro-2-(Trifluoromethyl)-1H-Benzimidazole
1H-Benzimidazole, 6-nitro-2-(trifluoromethyl)-
Benzimidazole, 5-nitro-2-(trifluoromethyl)-
1H-Benzimidazole, 5-nitro-2-(trifluoromethyl)-
Benzimidazole, 5(or 6)-nitro-2-(trifluoromethyl)-
6-Nitro-2-(trifluoromethyl)-1H-benzimidazole
5-Nitro-2-trifluoromethylbenzimidazole
2-(Trifluoromethyl)-5-nitrobenzimidazole
6-Nitro-2-(trifluoromethyl)benzimidazole
Identifiers:
SMILES:
O=[N+]([O-])c1ccc2nc(C(F)(F)F)[nH]c2c1
InChI:
InChI=1S/C8H4F3N3O2/c9-8(10,11)7-12-5-2-1-4(14(15)16)3-6(5)13-7/h1-3H,(H,12,13)
Key Properties
Melting Point
152-154 °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 | 231.13 g/mol | CAS Common Chemistry |
| 231.13299999999998 g/mol | RDKit | |
| 231.025561028 g/mol | RDKit | |
| 231.133 g/mol | RDKit | |
| 232.141 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C=CC=2N=C(NC2C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F3N3O2/c9-8(10,11)7-12-5-2-1-4(14(15)16)3-6(5)13-7/h1-3H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=FEJRBJIEEALTTL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152-154 °C | CAS Common Chemistry |
| Name | 6-Nitro-2-(trifluoromethyl)-1H-benzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 5 | chempirical lib | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| 2 | chempirical lib | |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 71.82 Ų | RDKit |
| 62.66 Ų | chempirical lib | |
| LogP | 2.4899000000000004 | RDKit |
| 2.4899 | RDKit | |
| 0.65 | chempirical lib | |
| Molar Refractivity | 47.75010000000001 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.25 | chempirical lib |
