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Molecule
7-Fluoro-1H-Indole
CAS: 387-44-0 · C8H6FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 387-44-0
- Molecular Formula
- C8H6FN
- Molecular Mass
- 135.14 g/mol
Identifiers
CAS Registry Number
387-44-0
SMILES
Fc1cccc2cc[nH]c12
InChI Key
XONKJZDHGCMRRF-UHFFFAOYSA-N
InChI
InChI=1S/C8H6FN/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H
Names and Synonyms
- 7-Fluoro-1H-Indole Synonym
- 1H-Indole, 7-fluoro- Synonym
- Indole, 7-fluoro- Synonym
- 7-Fluoro-1H-indole Synonym
- 7-Fluoroindole 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 | FC1=CC=CC=2C=CNC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6FN/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H | CAS Common Chemistry |
| InChI Key | InChIKey=XONKJZDHGCMRRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61-62 °C | CAS Common Chemistry |
| Name | 7-Fluoro-1H-indole | 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 | 2.3069999999999995 | 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
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MW = 135.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6FN.
