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2-Butyl-4-Chloro-5-Formylimidazole
CAS: 83857-96-9 | C8H11ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83857-96-9
Molecular Formula:
C8H11ClN2O
Molecular Mass:
186.64 g/mol
Names and Synonyms:
2-Butyl-4-Chloro-5-Formylimidazole
1H-Imidazole-4-carboxaldehyde, 2-butyl-5-chloro-
2-Butyl-5-chloro-1H-imidazole-4-carboxaldehyde
2-Butyl-4-chloro-5-formylimidazole
2-Butyl-5-chloroimidazole-4-carboxaldehyde
2-Butyl-4-chloroimidazole-5-carboxaldehyde
2-Butyl-5-formyl-4-chloroimidazole
2-n-Butyl-4-chloro-5-imidazolecarboxaldehyde
2-Butyl-4-chloroimidazole-5-carbaldehyde
2-n-Butyl-5-chlorimidazole-4-carbaldehyde
2-Butyl-5-chloroimidazole-4-carbaldehyde
2-Butyl-4-chloro-1H-imidazolyl-5-carboxaldehyde
2-Butyl-5-chloro-3H-imidazole-4-carboxaldehyde
2-Butyl-4-chloro-1H-imidazole-5-carboxaldehyde
4-Chloro-2-n-butylimidazole-5-carboxaldehyde
2-Butyl-5-chloro-4-formylimidazole
2-Butyl-4-chloro-1H-imidazole-5-carbaldehyde
2-Butyl-5-chloro-1H-imidazole-4-carbaldehyde
Identifiers:
SMILES:
CCCCc1nc(C=O)c(Cl)[nH]1
InChI:
InChI=1S/C8H11ClN2O/c1-2-3-4-7-10-6(5-12)8(9)11-7/h5H,2-4H2,1H3,(H,10,11)
Key Properties
Melting Point
93 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 | 186.64 g/mol | CAS Common Chemistry |
| 186.642 g/mol | RDKit | |
| 186.055990652 g/mol | RDKit | |
| Canonical SMILES | O=CC=1NC(=NC1Cl)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H11ClN2O/c1-2-3-4-7-10-6(5-12)8(9)11-7/h5H,2-4H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=JLVIHQCWASNXCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93 °C | CAS Common Chemistry |
| Name | 2-Butyl-4-chloro-5-formylimidazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 45.75 Ų | RDKit |
| LogP | 2.2182 | RDKit |
| Molar Refractivity | 47.597200000000015 | RDKit |
