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Molecule
1-[2-Chloro-4-(4-Chlorophenyl)Butyl]-1H-Imidazole
CAS: 67085-12-5 · C13H14Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67085-12-5
- Molecular Formula
- C13H14Cl2N2
- Molecular Mass
- 269.18 g/mol
Identifiers
CAS Registry Number
67085-12-5
SMILES
Clc1ccc(CCC(Cl)Cn2ccnc2)cc1
InChI Key
PJMMKIMXEKRAAT-UHFFFAOYSA-N
InChI
InChI=1S/C13H14Cl2N2/c14-12-4-1-11(2-5-12)3-6-13(15)9-17-8-7-16-10-17/h1-2,4-5,7-8,10,13H,3,6,9H2
Names and Synonyms
- 1-[2-Chloro-4-(4-Chlorophenyl)Butyl]-1H-Imidazole Synonym
- 1H-Imidazole, 1-[2-chloro-4-(4-chlorophenyl)butyl]- Synonym
- 1-[2-Chloro-4-(4-chlorophenyl)butyl]-1H-imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.18 g/mol | CAS Common Chemistry |
| 269.175 g/mol | RDKit | |
| 270.177 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1)CCC(Cl)CN2C=NC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H14Cl2N2/c14-12-4-1-11(2-5-12)3-6-13(15)9-17-8-7-16-10-17/h1-2,4-5,7-8,10,13H,3,6,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PJMMKIMXEKRAAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[2-Chloro-4-(4-chlorophenyl)butyl]-1H-imidazole | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 3.7767000000000017 | RDKit |
| 3.7767 | RDKit | |
| 3.69 | chempirical lib | |
| Molar Refractivity | 71.64100000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| Exact Mass | 268.053403808 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 269.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H14Cl2N2.
