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Molecule
Α-[2-(4-Chlorophenyl)Ethyl]-1H-Imidazole-1-Ethanol
CAS: 67085-11-4 · C13H15ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67085-11-4
- Molecular Formula
- C13H15ClN2O
- Molecular Mass
- 250.73 g/mol
Identifiers
CAS Registry Number
67085-11-4
SMILES
OC(CCc1ccc(Cl)cc1)Cn1ccnc1
InChI Key
YAHZVMVZBIMHGM-UHFFFAOYSA-N
InChI
InChI=1S/C13H15ClN2O/c14-12-4-1-11(2-5-12)3-6-13(17)9-16-8-7-15-10-16/h1-2,4-5,7-8,10,13,17H,3,6,9H2
Names and Synonyms
- Α-[2-(4-Chlorophenyl)Ethyl]-1H-Imidazole-1-Ethanol Synonym
- 1H-Imidazole-1-ethanol, α-[2-(4-chlorophenyl)ethyl]- Synonym
- α-[2-(4-Chlorophenyl)ethyl]-1H-imidazole-1-ethanol Synonym
- 1-[4-(4-Chlorophenyl)-2-hydroxylbutyl]imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.73 g/mol | CAS Common Chemistry |
| 250.72899999999998 g/mol | RDKit | |
| 250.729 g/mol | RDKit | |
| 251.734 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1)CCC(O)CN2C=NC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H15ClN2O/c14-12-4-1-11(2-5-12)3-6-13(17)9-16-8-7-15-10-16/h1-2,4-5,7-8,10,13,17H,3,6,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YAHZVMVZBIMHGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106-109 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | α-[2-(4-Chlorophenyl)ethyl]-1H-imidazole-1-ethanol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.05 Ų | RDKit |
| LogP | 2.5302 | RDKit |
| Molar Refractivity | 68.00680000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| Exact Mass | 250.08729078 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 = 250.73 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H15ClN2O.
