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Molecule
5-Chloroindoline
CAS: 25658-80-4 · C8H8ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25658-80-4
- Molecular Formula
- C8H8ClN
- Molecular Mass
- 153.61 g/mol
Identifiers
CAS Registry Number
25658-80-4
SMILES
Clc1ccc2c(c1)CCN2
InChI Key
YMCIVAPEOZDEGH-UHFFFAOYSA-N
InChI
InChI=1S/C8H8ClN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-2,5,10H,3-4H2
Names and Synonyms
- 5-Chloroindoline Synonym
- 1H-Indole, 5-chloro-2,3-dihydro- Synonym
- Indoline, 5-chloro- Synonym
- 5-Chloro-2,3-dihydro-1H-indole Synonym
- 5-Chloroindoline Synonym
- 5-Chloro-2,3-dihydroindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.61 g/mol | CAS Common Chemistry |
| 153.612 g/mol | RDKit | |
| 153.609 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C2NCCC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8ClN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-2,5,10H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YMCIVAPEOZDEGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Chloroindoline | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.308 | RDKit |
| Molar Refractivity | 43.64570000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 153.034526936 g/mol | RDKit |
| Boiling Point | 132-135 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 153.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8ClN.
