Back to Search
Indole
CAS: 120-72-9 | C8H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120-72-9
Molecular Formula:
C8H7N
Molecular Weight:
117.15099999999997 g/mol
Names and Synonyms:
Indole
Benzo[b]pyrrole
2,3-Benzopyrrole
NSC 1964
1-Benzazole
1H-Indole
Ketole
1-Azaindene
Indole
Identifiers:
SMILES:
c1ccc2[nH]ccc2c1
InChI:
InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 117.15099999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 117.057849224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 15.79 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.1678999999999995 | RDKit |
| molecular_mass | 117.15 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Indole None | Legacy Database |
| cas-boiling-point | 128-133 °C @ Press: 28 Torr None | Legacy Database |
| cas-canonical-smile | C=1C=CC=2NC=CC2C1 None | Legacy Database |
| cas-density | 1 x 10-6 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H None | Legacy Database |
| cas-inchi-key | InChIKey=SIKJAQJRHWYJAI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 52 °C None | Legacy Database |
| cas-name | Indole None | Legacy Database |
| wikipedia-name | Indole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.29870000000001 | RDKit |
