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Indoline
CAS: 496-15-1 | C8H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
496-15-1
Molecular Formula:
C8H9N
Molecular Mass:
119.17 g/mol
Names and Synonyms:
Indoline
1H-Indole, 2,3-dihydro-
Indoline
2,3-Dihydro-1H-indole
1-Azaindan
2,3-Dihydroindole
1H-Indoline
Identifiers:
SMILES:
c1ccc2c(c1)CCN2
InChI:
InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2
Key Properties
Boiling Point
229 °C
CAS Common Chemistry
Density
1.07 g/cm³
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 | 119.17 g/mol | CAS Common Chemistry |
| 119.16699999999999 g/mol | RDKit | |
| 119.073499288 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0672 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Indoline | CAS Common Chemistry |
| Boiling Point | 229 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)NCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LPAGFVYQRIESJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Indoline | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.6545999999999996 | RDKit |
| Molar Refractivity | 38.63570000000001 | RDKit |
