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Molecule
5-Fluoro-3-Methyl-1H-Indole
CAS: 392-13-2 · C9H8FN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 392-13-2
- Molecular Formula
- C9H8FN
- Molecular Mass
- 149.17 g/mol
Identifiers
CAS Registry Number
392-13-2
SMILES
Cc1c[nH]c2ccc(F)cc12
InChI Key
CSDHAGJNOQIBHZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H8FN/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5,11H,1H3
Names and Synonyms
- 5-Fluoro-3-Methyl-1H-Indole Synonym
- 1H-Indole, 5-fluoro-3-methyl- Synonym
- Indole, 5-fluoro-3-methyl- Synonym
- 5-Fluoro-3-methyl-1H-indole Synonym
- 5-Fluoro-3-methylindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.17 g/mol | CAS Common Chemistry |
| 149.168 g/mol | RDKit | |
| 150.176 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C=CC=2NC=C(C2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8FN/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CSDHAGJNOQIBHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82-83 °C | CAS Common Chemistry |
| Name | 5-Fluoro-3-methyl-1H-indole | 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 |
| 2.6154 | RDKit | |
| Molar Refractivity | 42.99370000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 149.064077476 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 149.17 g/mol. Edit any field — others recompute live.
