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5-Fluoro-2-Methylindole
CAS: 399-72-4 | C9H8FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
399-72-4
Molecular Formula:
C9H8FN
Molecular Mass:
149.17 g/mol
Names and Synonyms:
5-Fluoro-2-Methylindole
1H-Indole, 5-fluoro-2-methyl-
Indole, 5-fluoro-2-methyl-
5-Fluoro-2-methyl-1H-indole
5-Fluoro-2-methylindole
Identifiers:
SMILES:
Cc1cc2cc(F)ccc2[nH]1
InChI:
InChI=1S/C9H8FN/c1-6-4-7-5-8(10)2-3-9(7)11-6/h2-5,11H,1H3
Key Properties
Boiling Point
112-120 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
102 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.17 g/mol | CAS Common Chemistry |
| 149.168 g/mol | RDKit | |
| 149.064077476 g/mol | RDKit | |
| Boiling Point | 112-120 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | FC=1C=CC=2NC(=CC2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8FN/c1-6-4-7-5-8(10)2-3-9(7)11-6/h2-5,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JJIUISYYTFDATN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102 °C | CAS Common Chemistry |
| Name | 5-Fluoro-2-methylindole | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.6154200000000003 | RDKit |
| Molar Refractivity | 42.99370000000002 | RDKit |
