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5-Fluoro-1,3-Dihydroindol-2-One
CAS: 56341-41-4 | C8H6FNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56341-41-4
Molecular Formula:
C8H6FNO
Molecular Weight:
151.14 g/mol
Names and Synonyms:
5-Fluoro-1,3-Dihydroindol-2-One
2H-Indol-2-one, 5-fluoro-1,3-dihydro-
5-Fluoro-1,3-dihydro-2H-indol-2-one
5-Fluoro-2-oxoindoline
5-Fluorooxindole
5-Fluoro-2-oxindole
5-Fluoro-2,3-dihydro-2-oxoindole
5-Fluoro-1,3-dihydroindol-2-one
5-Fluoroindolin-2-one
5-Fluoro-2,3-dihydroindol-2-one
Identifiers:
SMILES:
O=C1Cc2cc(F)ccc2N1
InChI:
InChI=1S/C8H6FNO/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4H2,(H,10,11)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.14 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC2=CC=C(F)C=C2C1 | Legacy Database | |
| cas-inchi | InChI=1S/C8H6FNO/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4H2,(H,10,11) | Legacy Database | |
| cas-inchi-key | InChIKey=DDIIYGHHUMKDGI-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 143-144 °C | Legacy Database | |
| cas-name | 5-Fluoro-1,3-dihydroindol-2-one | Legacy Database | |
| LogP | 1.3203 | RDKit | |
| Molecular | Molecular Weight | 151.14 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.043342032 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 29.1 Ų | RDKit |
| Molar | Molar Refractivity | 38.73370000000001 | RDKit |
