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1-[2-Chloro-4-(4-Chlorophenyl)Butyl]-1H-Imidazole
CAS: 67085-12-5 | C13H14Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67085-12-5
Molecular Formula:
C13H14Cl2N2
Molecular Mass:
269.18 g/mol
Names and Synonyms:
1-[2-Chloro-4-(4-Chlorophenyl)Butyl]-1H-Imidazole
1H-Imidazole, 1-[2-chloro-4-(4-chlorophenyl)butyl]-
1-[2-Chloro-4-(4-chlorophenyl)butyl]-1H-imidazole
Identifiers:
SMILES:
Clc1ccc(CCC(Cl)Cn2ccnc2)cc1
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
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 | 269.18 g/mol | CAS Common Chemistry |
| 269.175 g/mol | RDKit | |
| 268.053403808 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 71.64100000000003 | RDKit |
