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6-Chloro-5-Fluoro-1H-Benzimidazole
CAS: 175135-04-3 | C7H4ClFN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175135-04-3
Molecular Formula:
C7H4ClFN2
Molecular Mass:
170.57 g/mol
Names and Synonyms:
6-Chloro-5-Fluoro-1H-Benzimidazole
1H-Benzimidazole, 6-chloro-5-fluoro-
1H-Benzimidazole, 5-chloro-6-fluoro-
6-Chloro-5-fluoro-1H-benzimidazole
6-Chloro-5-fluorobenzimidazole
Identifiers:
SMILES:
Fc1cc2[nH]cnc2cc1Cl
InChI:
InChI=1S/C7H4ClFN2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H,(H,10,11)
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 | 170.57 g/mol | CAS Common Chemistry |
| 170.57399999999998 g/mol | RDKit | |
| 170.004704028 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=2N=CNC2C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClFN2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=YITVVUARATZCAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Chloro-5-fluoro-1H-benzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.3554000000000004 | RDKit |
| Molar Refractivity | 41.0617 | RDKit |
