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Molecule
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 Mass
- 82.11 g/mol
Identifiers
CAS Registry Number
616-47-7
SMILES
Cn1ccnc1
InChI Key
MCTWTZJPVLRJOU-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 82.11 g/mol | CAS Common Chemistry |
| 82.106 g/mol | RDKit | |
| 83.114 g/mol | chempirical lib | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0370 g/cm3 @ 20.00 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Methylimidazole | CAS Common Chemistry |
| Boiling Point | 195.5 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CN(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MCTWTZJPVLRJOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -6 °C | CAS Common Chemistry |
| Name | 1-Methylimidazole | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 0.4200999999999999 | RDKit |
| 0.4201 | RDKit | |
| Molar Refractivity | 23.20799999999999 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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3
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 |
|---|
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 = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N2.
