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5-Chloroindoline
CAS: 25658-80-4 | C8H8ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25658-80-4
Molecular Formula:
C8H8ClN
Molecular Weight:
153.612 g/mol
Names and Synonyms:
5-Chloroindoline
1H-Indole, 5-chloro-2,3-dihydro-
Indoline, 5-chloro-
5-Chloro-2,3-dihydro-1H-indole
5-Chloroindoline
5-Chloro-2,3-dihydroindole
Identifiers:
SMILES:
Clc1ccc2c(c1)CCN2
InChI:
InChI=1S/C8H8ClN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-2,5,10H,3-4H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.61 g/mol | Legacy Database |
| cas-boiling-point | 132-135 °C @ Press: 20 Torr | Legacy Database | |
| cas-canonical-smile | ClC1=CC=C2NCCC2=C1 | Legacy Database | |
| cas-inchi | InChI=1S/C8H8ClN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-2,5,10H,3-4H2 | Legacy Database | |
| cas-inchi-key | InChIKey=YMCIVAPEOZDEGH-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 5-Chloroindoline | Legacy Database | |
| LogP | 2.308 | RDKit | |
| Molecular | Molecular Weight | 153.612 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.034526936 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 12.03 Ų | RDKit |
| Molar | Molar Refractivity | 43.64570000000002 | RDKit |
