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Imidazole
CAS: 288-32-4 | C3H4N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
288-32-4
Molecular Formula:
C3H4N2
Molecular Weight:
68.079 g/mol
Names and Synonyms:
Imidazole
Common Name
1,3-Diaza-2,4-cyclopentadiene
Synonym
Imidazole
Synonym
1H-Imidazole
Synonym
Curezol SIZ
Synonym
3-Azapyrrole
Synonym
NSC 60522
Synonym
Methanimidamide, N,N′-1,2-ethenediyl-
Synonym
Miazole
Synonym
Imutex
Synonym
Imidazol
Synonym
Glyoxaline
Synonym
Glyoxalin
Synonym
1,3-Diazole
Synonym
Identifiers:
SMILES:
c1c[nH]cn1
InChI:
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 68.079 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 68.037448128 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 28.68 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.40969999999999995 | RDKit |
| molecular_mass | 68.08 g/mol | Legacy Database |
| density | 1.04 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Imidazole None | Legacy Database |
| cas-boiling-point | 257 °C None | Legacy Database |
| cas-canonical-smile | N=1C=CNC1 None | Legacy Database |
| cas-density | 1.036 g/cm3 @ Temp: 95.0 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=RAXXELZNTBOGNW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 90.5 °C None | Legacy Database |
| cas-name | Imidazole None | Legacy Database |
| wikipedia-name | Imidazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 18.5877 | RDKit |