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Molecule
5-Chlorooxindole
CAS: 17630-75-0 · C8H6ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17630-75-0
- Molecular Formula
- C8H6ClNO
- Molecular Mass
- 167.60 g/mol
Identifiers
CAS Registry Number
17630-75-0
SMILES
O=C1Cc2cc(Cl)ccc2N1
InChI Key
WWJLCYHYLZZXBE-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClNO/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4H2,(H,10,11)
Names and Synonyms
- 5-Chlorooxindole Synonym
- 2H-Indol-2-one, 5-chloro-1,3-dihydro- Synonym
- 2-Indolinone, 5-chloro- Synonym
- Oxindole, 5-chloro- Synonym
- 5-Chloro-1,3-dihydro-2H-indol-2-one Synonym
- 5-Chlorooxindole Synonym
- 5-Chloro-2-oxoindoline Synonym
- 5-Chloro-2-indolinone Synonym
- 5-Chloro-2-oxindole Synonym
- 5-Chloro-1,3-dihydroindol-2-one Synonym
- 5-Chloroindol-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.60 g/mol | CAS Common Chemistry |
| 167.595 g/mol | RDKit | |
| 167.592 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC2=CC=C(Cl)C=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClNO/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WWJLCYHYLZZXBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192-195 °C | CAS Common Chemistry |
| Name | 5-Chlorooxindole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.1 Ų | RDKit |
| LogP | 1.8345999999999998 | RDKit |
| 1.8346 | RDKit | |
| Molar Refractivity | 43.78570000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 167.013791492 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 |
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200 ppm
180
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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.
External Resources
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MW = 167.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6ClNO.
