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Molecule
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
Identifiers
CAS Registry Number
175135-04-3
SMILES
Fc1cc2[nH]cnc2cc1Cl
InChI Key
YITVVUARATZCAT-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClFN2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H,(H,10,11)
Names and Synonyms
- 6-Chloro-5-Fluoro-1H-Benzimidazole Synonym
- 1H-Benzimidazole, 6-chloro-5-fluoro- Synonym
- 1H-Benzimidazole, 5-chloro-6-fluoro- Synonym
- 6-Chloro-5-fluoro-1H-benzimidazole Synonym
- 6-Chloro-5-fluorobenzimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.57 g/mol | CAS Common Chemistry |
| 170.57399999999998 g/mol | RDKit | |
| 170.574 g/mol | RDKit | |
| 171.579 g/mol | chempirical lib | |
| 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 |
| 2.3554 | RDKit | |
| Molar Refractivity | 41.0617 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 170.004704028 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 170.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClFN2.
