Back to Search
Molecule
5-Fluoroindole
CAS: 399-52-0 · C8H6FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 399-52-0
- Molecular Formula
- C8H6FN
- Molecular Mass
- 135.14 g/mol
Identifiers
CAS Registry Number
399-52-0
SMILES
Fc1ccc2[nH]ccc2c1
InChI Key
ODFFPRGJZRXNHZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6FN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H
Names and Synonyms
- 5-Fluoroindole Synonym
- 1H-Indole, 5-fluoro- Synonym
- Indole, 5-fluoro- Synonym
- 5-Fluoro-1H-indole Synonym
- 5-Fluoroindole Synonym
- NSC 88613 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.14 g/mol | CAS Common Chemistry |
| 135.141 g/mol | RDKit | |
| 136.149 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C=CC=2NC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6FN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H | CAS Common Chemistry |
| InChI Key | InChIKey=ODFFPRGJZRXNHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46 °C | CAS Common Chemistry |
| Name | 5-Fluoroindole | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.3070000000000004 | RDKit |
| 2.307 | RDKit | |
| Molar Refractivity | 38.25670000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 135.048427412 g/mol | RDKit |
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
Convert
Quick conversion
MW = 135.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6FN.
