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1-Methylimidazole
CAS: 616-47-7 | C4H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
616-47-7
Molecular Formula:
C4H6N2
Molecular Weight:
82.106 g/mol
Names and Synonyms:
1-Methylimidazole
Synonym
1H-Imidazole, 1-methyl-
Synonym
Imidazole, 1-methyl-
Synonym
1-Methyl-1H-imidazole
Synonym
N1-Methylimidazole
Synonym
N-Methylimidazole
Synonym
1-Methylimidazole
Synonym
N-methylimidazole
Synonym
Araldite DY 070
Synonym
DY 070
Synonym
NSC 88064
Synonym
Imicure AMI 1
Synonym
Epikure 201
Synonym
Kaolizer 110
Synonym
Identifiers:
SMILES:
Cn1ccnc1
InChI:
InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3
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 |
|---|
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 82.11 g/mol | Legacy Database |
| density | 1.04 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1-Methylimidazole None | Legacy Database |
| cas-boiling-point | 195.5 °C None | Legacy Database |
| cas-canonical-smile | N=1C=CN(C1)C None | Legacy Database |
| cas-density | 1.0370 g/cm3 @ Temp: 20.00 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MCTWTZJPVLRJOU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -6 °C None | Legacy Database |
| cas-name | 1-Methylimidazole None | Legacy Database |
| wikipedia-name | 1-Methylimidazole None | Legacy Database |
| LogP | 0.4200999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 82.106 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 82.053098192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 17.82 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.20799999999999 | RDKit |