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Molecule
Isoindoline
CAS: 496-12-8 · C8H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 496-12-8
- Molecular Formula
- C8H9N
- Molecular Mass
- 119.17 g/mol
Identifiers
CAS Registry Number
496-12-8
SMILES
c1ccc2c(c1)CNC2
InChI Key
GWVMLCQWXVFZCN-UHFFFAOYSA-N
InChI
InChI=1S/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1-4,9H,5-6H2
Names and Synonyms
- Isoindoline Common Name
- 1H-Isoindole, 2,3-dihydro- Synonym
- Isoindoline Synonym
- 2,3-Dihydro-1H-isoindole Synonym
- 2-Azaindan Synonym
- 1,3-Dihydroisoindole Synonym
- 2,3-Dihydro-1H-isoindole Synonym
- 1,3-Dihydro-2H-isoindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.17 g/mol | CAS Common Chemistry |
| 119.16699999999999 g/mol | RDKit | |
| 119.167 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.05 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isoindoline | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)CNC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1-4,9H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GWVMLCQWXVFZCN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 17 °C | CAS Common Chemistry |
| Name | Isoindoline | 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 | 1.2898 | RDKit |
| Molar Refractivity | 36.9857 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 119.073499288 g/mol | RDKit |
| Boiling Point | 126-127 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 119.17 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9N.
