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Molecule
2-Butyl-4-Chloro-5-Formylimidazole
CAS: 83857-96-9 · C8H11ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83857-96-9
- Molecular Formula
- C8H11ClN2O
- Molecular Mass
- 186.64 g/mol
Identifiers
CAS Registry Number
83857-96-9
SMILES
CCCCc1nc(C=O)c(Cl)[nH]1
InChI Key
JLVIHQCWASNXCK-UHFFFAOYSA-N
InChI
InChI=1S/C8H11ClN2O/c1-2-3-4-7-10-6(5-12)8(9)11-7/h5H,2-4H2,1H3,(H,10,11)
Names and Synonyms
- 2-Butyl-4-Chloro-5-Formylimidazole Synonym
- 1H-Imidazole-4-carboxaldehyde, 2-butyl-5-chloro- Synonym
- 2-Butyl-5-chloro-1H-imidazole-4-carboxaldehyde Synonym
- 2-Butyl-4-chloro-5-formylimidazole Synonym
- 2-Butyl-5-chloroimidazole-4-carboxaldehyde Synonym
- 2-Butyl-4-chloroimidazole-5-carboxaldehyde Synonym
- 2-Butyl-5-formyl-4-chloroimidazole Synonym
- 2-n-Butyl-4-chloro-5-imidazolecarboxaldehyde Synonym
- 2-Butyl-4-chloroimidazole-5-carbaldehyde Synonym
- 2-n-Butyl-5-chlorimidazole-4-carbaldehyde Synonym
- 2-Butyl-5-chloroimidazole-4-carbaldehyde Synonym
- 2-Butyl-4-chloro-1H-imidazolyl-5-carboxaldehyde Synonym
- 2-Butyl-5-chloro-3H-imidazole-4-carboxaldehyde Synonym
- 2-Butyl-4-chloro-1H-imidazole-5-carboxaldehyde Synonym
- 4-Chloro-2-n-butylimidazole-5-carboxaldehyde Synonym
- 2-Butyl-5-chloro-4-formylimidazole Synonym
- 2-Butyl-4-chloro-1H-imidazole-5-carbaldehyde Synonym
- 2-Butyl-5-chloro-1H-imidazole-4-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.64 g/mol | CAS Common Chemistry |
| 186.642 g/mol | RDKit | |
| 186.639 g/mol | chempirical lib | |
| 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 |
| 41.46 Ų | chempirical lib | |
| LogP | 2.2182 | RDKit |
| Molar Refractivity | 47.597200000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 186.055990652 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.
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MW = 186.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11ClN2O.
