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Molecule
1-(3-Chloropropyl)-1,3-Dihydro-2H-Benzimidazol-2-One
CAS: 62780-89-6 · C10H11ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62780-89-6
- Molecular Formula
- C10H11ClN2O
- Molecular Mass
- 210.66 g/mol
Identifiers
CAS Registry Number
62780-89-6
SMILES
Oc1nc2ccccc2n1CCCCl
InChI Key
GUMPYDGUYXOYML-UHFFFAOYSA-N
InChI
InChI=1S/C10H11ClN2O/c11-6-3-7-13-9-5-2-1-4-8(9)12-10(13)14/h1-2,4-5H,3,6-7H2,(H,12,14)
Names and Synonyms
- 1-(3-Chloropropyl)-1,3-Dihydro-2H-Benzimidazol-2-One Synonym
- 2H-Benzimidazol-2-one, 1-(3-chloropropyl)-1,3-dihydro- Synonym
- 1-(3-Chloropropyl)-1,3-dihydro-2H-benzimidazol-2-one Synonym
- 1-(3-Chloropropyl)-1,3-dihydrobenzimidazol-2-one Synonym
- 1-(3-Chloropropyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.66 g/mol | CAS Common Chemistry |
| 210.66399999999993 g/mol | RDKit | |
| 210.664 g/mol | RDKit | |
| 210.661 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC=2C=CC=CC2N1CCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C10H11ClN2O/c11-6-3-7-13-9-5-2-1-4-8(9)12-10(13)14/h1-2,4-5H,3,6-7H2,(H,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=GUMPYDGUYXOYML-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118-120 °C | CAS Common Chemistry |
| Name | 1-(3-Chloropropyl)-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 | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.050000000000004 Ų | RDKit |
| 38.05 Ų | RDKit | |
| 35.6 Ų | chempirical lib | |
| LogP | 2.3708 | RDKit |
| Molar Refractivity | 56.73480000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 210.055990652 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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.
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MW = 210.66 g/mol. Edit any field — others recompute live.
