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Isoindoline
CAS: 496-12-8 | C8H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
496-12-8
Molecular Formula:
C8H9N
Molecular Weight:
119.16699999999999 g/mol
Names and Synonyms:
Isoindoline
1,3-Dihydro-2H-isoindole
2,3-Dihydro-1H-isoindole
1,3-Dihydroisoindole
2-Azaindan
2,3-Dihydro-1H-isoindole
Isoindoline
1H-Isoindole, 2,3-dihydro-
Identifiers:
SMILES:
c1ccc2c(c1)CNC2
InChI:
InChI=1S/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1-4,9H,5-6H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 119.17 g/mol | Legacy Database |
| density | 1.05 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Isoindoline None | Legacy Database |
| cas-boiling-point | 126-127 °C @ Press: 18 Torr None | Legacy Database |
| cas-canonical-smile | C=1C=CC2=C(C1)CNC2 None | Legacy Database |
| cas-density | 1.05 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1-4,9H,5-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=GWVMLCQWXVFZCN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 17 °C None | Legacy Database |
| cas-name | Isoindoline None | Legacy Database |
| wikipedia-name | Isoindoline None | Legacy Database |
| LogP | 1.2898 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 119.16699999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 119.073499288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.03 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.9857 | RDKit |
