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Molecule
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
Identifiers
CAS Registry Number
60563-36-2
SMILES
CCn1c(O)nc2cc(Cl)c(Cl)cc21
InChI Key
LKHRMULASXZCLG-UHFFFAOYSA-N
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)
Names and Synonyms
- 5,6-Dichloro-1-Ethyl-1,3-Dihydro-2H-Benzimidazol-2-One Synonym
- 2H-Benzimidazol-2-one, 5,6-dichloro-1-ethyl-1,3-dihydro- Synonym
- 2-Benzimidazolinone, 5,6-dichloro-1-ethyl- Synonym
- 5,6-Dichloro-1-ethyl-1,3-dihydro-2H-benzimidazol-2-one Synonym
- DCEBIO Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.08 g/mol | CAS Common Chemistry |
| 231.08199999999997 g/mol | RDKit | |
| 231.082 g/mol | RDKit | |
| 232.084 g/mol | chempirical lib | |
| 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 |
| 2 | 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 |
| 3.0686 | RDKit | |
| Molar Refractivity | 57.09180000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 230.001368236 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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
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MW = 231.08 g/mol. Edit any field — others recompute live.
