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4,5-Difluoro-1H-Indole
CAS: 247564-63-2 | C8H5F2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
247564-63-2
Molecular Formula:
C8H5F2N
Molecular Weight:
153.13099999999997 g/mol
Names and Synonyms:
4,5-Difluoro-1H-Indole
1H-Indole, 4,5-difluoro-
4,5-Difluoro-1H-indole
4,5-Difluoroindole
Identifiers:
SMILES:
Fc1ccc2[nH]ccc2c1F
InChI:
InChI=1S/C8H5F2N/c9-6-1-2-7-5(8(6)10)3-4-11-7/h1-4,11H
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 | 153.13 g/mol | Legacy Database |
| cas-canonical-smile | FC=1C=CC=2NC=CC2C1F | Legacy Database | |
| cas-inchi | InChI=1S/C8H5F2N/c9-6-1-2-7-5(8(6)10)3-4-11-7/h1-4,11H | Legacy Database | |
| cas-inchi-key | InChIKey=JKIMQGBSJJPZOI-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 4,5-Difluoro-1H-indole | Legacy Database | |
| LogP | 2.4461000000000004 | RDKit | |
| Molecular | Molecular Weight | 153.13099999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.0390056 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 2 count | RDKit |
| Topological | Topological Polar Surface Area | 15.79 Ų | RDKit |
| Molar | Molar Refractivity | 38.21470000000001 | RDKit |
