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4-Chloroindoline
CAS: 41910-64-9 | C8H8ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41910-64-9
Molecular Formula:
C8H8ClN
Molecular Weight:
153.612 g/mol
Names and Synonyms:
4-Chloroindoline
4-Chloroindoline
4-Chloro-2,3-dihydro-1H-indole
Indoline, 4-chloro-
1H-Indole, 4-chloro-2,3-dihydro-
Identifiers:
SMILES:
Clc1cccc2c1CCN2
InChI:
InChI=1S/C8H8ClN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-3,10H,4-5H2
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 |
|---|---|---|---|
| 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 |
| Physical Properties | LogP | 2.308 | RDKit |
| molecular_mass | 153.61 g/mol | Legacy Database | |
| cas-boiling-point | 135 °C @ Press: 10 Torr | Legacy Database | |
| cas-canonical-smile | ClC1=CC=CC=2NCCC12 | Legacy Database | |
| cas-inchi | InChI=1S/C8H8ClN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-3,10H,4-5H2 | Legacy Database | |
| cas-inchi-key | InChIKey=BBHMZHDPVNXFMI-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 4-Chloroindoline | Legacy Database | |
| Molar | Molar Refractivity | 43.64570000000002 | RDKit |
