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5-Iodo-2-Methyl-1H-Imidazole
CAS: 73746-45-9 | C4H5IN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73746-45-9
Molecular Formula:
C4H5IN2
Molecular Mass:
208.00 g/mol
Names and Synonyms:
5-Iodo-2-Methyl-1H-Imidazole
1H-Imidazole, 5-iodo-2-methyl-
1H-Imidazole, 4-iodo-2-methyl-
5-Iodo-2-methyl-1H-imidazole
4-Iodo-2-methylimidazole
4-Iodo-2-methyl-1H-imidazole
Identifiers:
SMILES:
Cc1ncc(I)[nH]1
InChI:
InChI=1S/C4H5IN2/c1-3-6-2-4(5)7-3/h2H,1H3,(H,6,7)
Key Properties
Melting Point
144-145 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.00 g/mol | CAS Common Chemistry |
| 208.002 g/mol | RDKit | |
| 207.94974616 g/mol | RDKit | |
| Canonical SMILES | IC1=CN=C(N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5IN2/c1-3-6-2-4(5)7-3/h2H,1H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=SEDSLMWYUQACGR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144-145 °C | CAS Common Chemistry |
| Name | 5-Iodo-2-methyl-1H-imidazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.32272 | RDKit |
| Molar Refractivity | 36.0417 | RDKit |
