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Molecule
2-Butyl-5-Chloro-1H-Imidazole-4-Methanol
CAS: 79047-41-9 · C8H13ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 79047-41-9
- Molecular Formula
- C8H13ClN2O
- Molecular Mass
- 188.66 g/mol
Identifiers
CAS Registry Number
79047-41-9
SMILES
CCCCc1nc(CO)c(Cl)[nH]1
InChI Key
DXSZKDOOHOBZMT-UHFFFAOYSA-N
InChI
InChI=1S/C8H13ClN2O/c1-2-3-4-7-10-6(5-12)8(9)11-7/h12H,2-5H2,1H3,(H,10,11)
Names and Synonyms
- 2-Butyl-5-Chloro-1H-Imidazole-4-Methanol Systematic Name
- 1H-Imidazole-4-methanol, 2-butyl-5-chloro- Synonym
- 2-Butyl-5-chloro-1H-imidazole-4-methanol Synonym
- 2-Butyl-4-chloro-5-(hydroxymethyl)imidazole Synonym
- 2-Butyl-5-chloroimidazole-4-methanol Synonym
- 2-Butyl-4-chloro-5-hydroxymethyl-1H-imidazole Synonym
- 2-n-Butyl-4-chloro-5-(hydroxymethyl)imidazole Synonym
- 5-Chloro-2-butylimidazole-4-methanol Synonym
- (2-Butyl-4-chloro-1H-imidazol-5-yl)methanol Synonym
- (2-Butyl-5-chloro-1H-imidazol-4-yl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.66 g/mol | CAS Common Chemistry |
| 188.65800000000002 g/mol | RDKit | |
| 188.658 g/mol | RDKit | |
| 188.655 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(NC1CO)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H13ClN2O/c1-2-3-4-7-10-6(5-12)8(9)11-7/h12H,2-5H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=DXSZKDOOHOBZMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Butyl-5-chloro-1H-imidazole-4-methanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 48.910000000000004 Ų | RDKit |
| 48.91 Ų | RDKit | |
| 44.62 Ų | chempirical lib | |
| LogP | 1.898 | RDKit |
| 2.02 | chempirical lib | |
| Molar Refractivity | 48.13250000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 188.071640716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 188.66 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H13ClN2O.
