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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
Names and Synonyms:
2-Butyl-5-Chloro-1H-Imidazole-4-Methanol
1H-Imidazole-4-methanol, 2-butyl-5-chloro-
2-Butyl-5-chloro-1H-imidazole-4-methanol
2-Butyl-4-chloro-5-(hydroxymethyl)imidazole
2-Butyl-5-chloroimidazole-4-methanol
2-Butyl-4-chloro-5-hydroxymethyl-1H-imidazole
2-n-Butyl-4-chloro-5-(hydroxymethyl)imidazole
5-Chloro-2-butylimidazole-4-methanol
(2-Butyl-4-chloro-1H-imidazol-5-yl)methanol
(2-Butyl-5-chloro-1H-imidazol-4-yl)methanol
Identifiers:
SMILES:
CCCCc1nc(CO)c(Cl)[nH]1
InChI:
InChI=1S/C8H13ClN2O/c1-2-3-4-7-10-6(5-12)8(9)11-7/h12H,2-5H2,1H3,(H,10,11)
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 |
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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 | 188.66 g/mol | CAS Common Chemistry |
| 188.65800000000002 g/mol | RDKit | |
| 188.071640716 g/mol | RDKit | |
| 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 |
| LogP | 1.898 | RDKit |
| Molar Refractivity | 48.13250000000002 | RDKit |
