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Molecule
2-Chloro-1-(4-Fluorobenzyl)-1H-Benzimidazole
CAS: 84946-20-3 · C14H10ClFN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84946-20-3
- Molecular Formula
- C14H10ClFN2
- Molecular Mass
- 260.70 g/mol
Identifiers
CAS Registry Number
84946-20-3
SMILES
Fc1ccc(Cn2c(Cl)nc3ccccc32)cc1
InChI Key
PGXALMVNIRPELS-UHFFFAOYSA-N
InChI
InChI=1S/C14H10ClFN2/c15-14-17-12-3-1-2-4-13(12)18(14)9-10-5-7-11(16)8-6-10/h1-8H,9H2
Names and Synonyms
- 2-Chloro-1-(4-Fluorobenzyl)-1H-Benzimidazole Systematic Name
- 1H-Benzimidazole, 2-chloro-1-[(4-fluorophenyl)methyl]- Synonym
- 2-Chloro-1-[(4-fluorophenyl)methyl]-1H-benzimidazole Synonym
- 2-Chloro-1-(4-fluorobenzyl)benzimidazole Synonym
- 2-Chloro-1-(4-fluorobenzyl)-1H-benzimidazole Synonym
- 1-(4-Fluorobenzyl)-2-chloro-benzimidazole Synonym
- 1-(4-Fluorobenzyl)-2-chlorobenzimidazole Synonym
- 2-Chloro-1-[(4-fluorophenyl)methyl]benzimidazole Synonym
- 2-Chloro-1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.70 g/mol | CAS Common Chemistry |
| 260.699 g/mol | RDKit | |
| 261.704 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=C(C=C1)CN2C(Cl)=NC=3C=CC=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10ClFN2/c15-14-17-12-3-1-2-4-13(12)18(14)9-10-5-7-11(16)8-6-10/h1-8H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PGXALMVNIRPELS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-1-(4-fluorobenzyl)-1H-benzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 3.877100000000002 | RDKit |
| 3.8771 | RDKit | |
| Molar Refractivity | 70.24500000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| Exact Mass | 260.05165422 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 260.70 g/mol. Edit any field — others recompute live.
