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5-Chlorooxindole
CAS: 17630-75-0 | C8H6ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17630-75-0
Molecular Formula:
C8H6ClNO
Molecular Mass:
167.60 g/mol
Names and Synonyms:
5-Chlorooxindole
2H-Indol-2-one, 5-chloro-1,3-dihydro-
2-Indolinone, 5-chloro-
Oxindole, 5-chloro-
5-Chloro-1,3-dihydro-2H-indol-2-one
5-Chlorooxindole
5-Chloro-2-oxoindoline
5-Chloro-2-indolinone
5-Chloro-2-oxindole
5-Chloro-1,3-dihydroindol-2-one
5-Chloroindol-2-one
Identifiers:
SMILES:
O=C1Cc2cc(Cl)ccc2N1
InChI:
InChI=1S/C8H6ClNO/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4H2,(H,10,11)
Key Properties
Melting Point
192-195 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 167.60 g/mol | CAS Common Chemistry |
| 167.595 g/mol | RDKit | |
| 167.013791492 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 43.78570000000001 | RDKit |
