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5,6-Dichloro-1-Ethyl-2-Methyl-1H-Benzimidazole
CAS: 3237-62-5 | C10H10Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3237-62-5
- Molecular Formula
- C10H10Cl2N2
- Molecular Mass
- 229.11 g/mol
Identifiers
CAS Registry Number
3237-62-5
SMILES
CCn1c(C)nc2cc(Cl)c(Cl)cc21
InChI Key
IVVLMQPTQOLYDX-UHFFFAOYSA-N
InChI
InChI=1S/C10H10Cl2N2/c1-3-14-6(2)13-9-4-7(11)8(12)5-10(9)14/h4-5H,3H2,1-2H3
Names and Synonyms
- 5,6-Dichloro-1-Ethyl-2-Methyl-1H-Benzimidazole Systematic Name
- 1H-Benzimidazole, 5,6-dichloro-1-ethyl-2-methyl- Synonym
- Benzimidazole, 5,6-dichloro-1-ethyl-2-methyl- Synonym
- 5,6-Dichloro-1-ethyl-2-methyl-1H-benzimidazole Synonym
- 5,6-Dichloro-1-ethyl-2-methylbenzimidazole Synonym
- 1-Ethyl-2-methyl-5,6-dichlorobenzimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.11 g/mol | CAS Common Chemistry |
| 229.10999999999999 g/mol | RDKit | |
| 230.112 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=2N=C(N(C2C=C1Cl)CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10Cl2N2/c1-3-14-6(2)13-9-4-7(11)8(12)5-10(9)14/h4-5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IVVLMQPTQOLYDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-85 °C | CAS Common Chemistry |
| Name | 5,6-Dichloro-1-ethyl-2-methyl-1H-benzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 3.671420000000002 | RDKit |
| 3.6714 | RDKit | |
| Molar Refractivity | 60.16400000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 228.02210368 g/mol | RDKit |
| Boiling Point | 185-195 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Related
Related molecules
Other compounds with formula C10H10Cl2N2.
