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5,6-Dichloro-1-Ethyl-1,3-Dihydro-2H-Benzimidazol-2-One
CAS: 60563-36-2 | C9H8Cl2N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60563-36-2
Molecular Formula:
C9H8Cl2N2O
Molecular Mass:
231.08 g/mol
Names and Synonyms:
5,6-Dichloro-1-Ethyl-1,3-Dihydro-2H-Benzimidazol-2-One
2H-Benzimidazol-2-one, 5,6-dichloro-1-ethyl-1,3-dihydro-
2-Benzimidazolinone, 5,6-dichloro-1-ethyl-
5,6-Dichloro-1-ethyl-1,3-dihydro-2H-benzimidazol-2-one
DCEBIO
Identifiers:
SMILES:
CCn1c(O)nc2cc(Cl)c(Cl)cc21
InChI:
InChI=1S/C9H8Cl2N2O/c1-2-13-8-4-6(11)5(10)3-7(8)12-9(13)14/h3-4H,2H2,1H3,(H,12,14)
Key Properties
Melting Point
205-207 °C @ Solvent: Ethyl acetate
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.08 g/mol | CAS Common Chemistry |
| 231.08199999999997 g/mol | RDKit | |
| 230.001368236 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=CC(Cl)=C(Cl)C=C2N1CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H8Cl2N2O/c1-2-13-8-4-6(11)5(10)3-7(8)12-9(13)14/h3-4H,2H2,1H3,(H,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=LKHRMULASXZCLG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205-207 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 5,6-Dichloro-1-ethyl-1,3-dihydro-2H-benzimidazol-2-one | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.05 Ų | RDKit |
| LogP | 3.068600000000001 | RDKit |
| Molar Refractivity | 57.09180000000003 | RDKit |
