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4-Fluoro-2-Methyl-1H-Indol-5-Ol
CAS: 288385-88-6 | C9H8FNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
288385-88-6
Molecular Formula:
C9H8FNO
Molecular Mass:
165.17 g/mol
Names and Synonyms:
4-Fluoro-2-Methyl-1H-Indol-5-Ol
1H-Indol-5-ol, 4-fluoro-2-methyl-
4-Fluoro-2-methyl-1H-indol-5-ol
4-Fluoro-5-hydroxy-2-methylindole
4-Fluoro-5-hydroxy-2-methyl-1H-indole
2-Methyl-4-fluoro-5-hydroxyindole
5-Hydroxy-4-fluoro-2-methylindole
Identifiers:
SMILES:
Cc1cc2c(F)c(O)ccc2[nH]1
InChI:
InChI=1S/C9H8FNO/c1-5-4-6-7(11-5)2-3-8(12)9(6)10/h2-4,11-12H,1H3
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 | 165.17 g/mol | CAS Common Chemistry |
| 165.167 g/mol | RDKit | |
| 165.058992096 g/mol | RDKit | |
| Canonical SMILES | FC1=C(O)C=CC=2NC(=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8FNO/c1-5-4-6-7(11-5)2-3-8(12)9(6)10/h2-4,11-12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UMWRMOYYUHIPDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-2-methyl-1H-indol-5-ol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.019999999999996 Ų | RDKit |
| LogP | 2.32102 | RDKit |
| Molar Refractivity | 44.65850000000002 | RDKit |
