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Molecule
5-(2-Chloroacetyl)-6-Chlorooxindole
CAS: 118307-04-3 · C10H7Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 118307-04-3
- Molecular Formula
- C10H7Cl2NO2
- Molecular Mass
- 244.08 g/mol
Identifiers
CAS Registry Number
118307-04-3
SMILES
O=C1Cc2cc(C(=O)CCl)c(Cl)cc2N1
InChI Key
LWWVMDRRHHCTMZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H7Cl2NO2/c11-4-9(14)6-1-5-2-10(15)13-8(5)3-7(6)12/h1,3H,2,4H2,(H,13,15)
Names and Synonyms
- 5-(2-Chloroacetyl)-6-Chlorooxindole Synonym
- 2H-Indol-2-one, 6-chloro-5-(2-chloroacetyl)-1,3-dihydro- Synonym
- 2H-Indol-2-one, 6-chloro-5-(chloroacetyl)-1,3-dihydro- Synonym
- 6-Chloro-5-(2-chloroacetyl)-1,3-dihydro-2H-indol-2-one Synonym
- 5-(2-Chloroacetyl)-6-chlorooxindole Synonym
- 5-(2-Chloroacetyl)-6-chloro-2-oxindole Synonym
- 6-Chloro-5-chloroacetyl-2-oxoindoline Synonym
- 6-Chloro-5-(2-chloroacetyl)indolin-2-one Synonym
- 6-Chloro-5-(chloroacetyl)oxindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.08 g/mol | CAS Common Chemistry |
| 244.077 g/mol | RDKit | |
| 244.071 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC2=CC(Cl)=C(C=C2C1)C(=O)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C10H7Cl2NO2/c11-4-9(14)6-1-5-2-10(15)13-8(5)3-7(6)12/h1,3H,2,4H2,(H,13,15) | CAS Common Chemistry |
| InChI Key | InChIKey=LWWVMDRRHHCTMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206-207 °C | CAS Common Chemistry |
| Name | 5-(2-Chloroacetyl)-6-chlorooxindole | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.17 Ų | RDKit |
| LogP | 2.2561 | RDKit |
| 2.18 | chempirical lib | |
| Molar Refractivity | 58.83620000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 242.985383824 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 244.08 g/mol. Edit any field — others recompute live.
