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Molecule
4-Methylimidazole
CAS: 822-36-6 · C4H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 822-36-6
- Molecular Formula
- C4H6N2
- Molecular Mass
- 82.11 g/mol
Identifiers
CAS Registry Number
822-36-6
SMILES
Cc1cnc[nH]1
InChI Key
XLSZMDLNRCVEIJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)
Names and Synonyms
- 4-Methylimidazole Synonym
- 1H-Imidazole, 5-methyl- Synonym
- Imidazole, 4-methyl- Synonym
- 1H-Imidazole, 4-methyl- Synonym
- Imidazole, 4(or 5)-methyl- Synonym
- 5-Methyl-1H-imidazole Synonym
- 4-Methylimidazole Synonym
- 4(or 5)-Methylimidazole Synonym
- 4(5)-Methylimidazole Synonym
- 5-Methylimidazole Synonym
- 4-Methyl-1H-imidazole Synonym
- NSC 40744 Synonym
- 1H-4-Methylimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 82.11 g/mol | CAS Common Chemistry |
| 82.106 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9380 g/cm3 @ 153.0 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Methylimidazole | CAS Common Chemistry |
| Boiling Point | 263 °C | CAS Common Chemistry |
| Canonical SMILES | N1=CNC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=XLSZMDLNRCVEIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56 °C | CAS Common Chemistry |
| Name | 4-Methylimidazole | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 0.7181199999999999 | RDKit |
| 0.7181 | RDKit | |
| Molar Refractivity | 23.324699999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 82.053098192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 82.11 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N2.
