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6-Iodo-2-Methyl-1H-Benzimidazole
CAS: 2818-70-4 | C8H7IN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2818-70-4
Molecular Formula:
C8H7IN2
Molecular Mass:
258.06 g/mol
Names and Synonyms:
6-Iodo-2-Methyl-1H-Benzimidazole
1H-Benzimidazole, 6-iodo-2-methyl-
Benzimidazole, 5-iodo-2-methyl-
Benzimidazole, 5(or 6)-iodo-2-methyl-
1H-Benzimidazole, 5-iodo-2-methyl-
6-Iodo-2-methyl-1H-benzimidazole
Identifiers:
SMILES:
Cc1nc2ccc(I)cc2[nH]1
InChI:
InChI=1S/C8H7IN2/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,1H3,(H,10,11)
Key Properties
Melting Point
220 °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 | 258.06 g/mol | CAS Common Chemistry |
| 258.06199999999995 g/mol | RDKit | |
| 257.965396224 g/mol | RDKit | |
| Canonical SMILES | IC=1C=CC=2NC(=NC2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7IN2/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=NOGZXZDMMNTLAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220 °C | CAS Common Chemistry |
| Name | 6-Iodo-2-methyl-1H-benzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.4759200000000003 | RDKit |
| Molar Refractivity | 53.547700000000006 | RDKit |
