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Molecule
Indole
CAS: 120-72-9 · C8H7N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120-72-9
- Molecular Formula
- C8H7N
- Molecular Mass
- 117.15 g/mol
Identifiers
CAS Registry Number
120-72-9
SMILES
c1ccc2[nH]ccc2c1
InChI Key
SIKJAQJRHWYJAI-UHFFFAOYSA-N
InChI
InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
Names and Synonyms
- Indole Common Name
- 1H-Indole Synonym
- Indole Synonym
- 1-Azaindene Synonym
- 1-Benzazole Synonym
- 2,3-Benzopyrrole Synonym
- Ketole Synonym
- Benzo[b]pyrrole Synonym
- NSC 1964 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.15 g/mol | CAS Common Chemistry |
| 117.15099999999997 g/mol | RDKit | |
| 117.151 g/mol | RDKit | |
| 118.159 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Indole | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC=2NC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H | CAS Common Chemistry |
| InChI Key | InChIKey=SIKJAQJRHWYJAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52 °C | CAS Common Chemistry |
| Name | Indole | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 15.79 Ų | RDKit |
| LogP | 2.1678999999999995 | RDKit |
| 2.1679 | RDKit | |
| Molar Refractivity | 38.29870000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 117.057849224 g/mol | RDKit |
| Boiling Point | 128-133 °C @ 28 Torr | CAS Common Chemistry |
| Density | 1 x 10-6 g/cm3 @ 25 °C | 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 = 117.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7N.
