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5-(2-Chloroethyl)-6-Chlorooxindole
CAS: 118289-55-7 | C10H9Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
118289-55-7
Molecular Formula:
C10H9Cl2NO
Molecular Mass:
230.09 g/mol
Names and Synonyms:
5-(2-Chloroethyl)-6-Chlorooxindole
2H-Indol-2-one, 6-chloro-5-(2-chloroethyl)-1,3-dihydro-
6-Chloro-5-(2-chloroethyl)-1,3-dihydro-2H-indol-2-one
5-(2-Chloroethyl)-6-chlorooxindole
6-Chloro-5-(2-chloroethyl)oxindole
5-(2-Chloroethyl)-6-chloro-1,3-dihydro-2H-indol-2-one
6-Chloro-5-(2-chloroethyl)-2-oxoindoline
6-Chloro-5-(2-chloroethyl)indolin-2-one
Identifiers:
SMILES:
OC1=Nc2cc(Cl)c(CCCl)cc2C1
InChI:
InChI=1S/C10H9Cl2NO/c11-2-1-6-3-7-4-10(14)13-9(7)5-8(6)12/h3,5H,1-2,4H2,(H,13,14)
Key Properties
Melting Point
210-211 °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 |
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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 | 230.09 g/mol | CAS Common Chemistry |
| 230.09399999999997 g/mol | RDKit | |
| 229.006119268 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=CC(Cl)=C(C=C2C1)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C10H9Cl2NO/c11-2-1-6-3-7-4-10(14)13-9(7)5-8(6)12/h3,5H,1-2,4H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=ZTQQXEPZEYIVDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210-211 °C | CAS Common Chemistry |
| Name | 5-(2-Chloroethyl)-6-chlorooxindole | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 3.2654000000000014 | RDKit |
| Molar Refractivity | 59.303800000000024 | RDKit |
