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4-Chloro-5-Fluoro-1H-Pyrrolo[2,3-B]Pyridine
CAS: 882033-66-1 | C7H4ClFN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
882033-66-1
Molecular Formula:
C7H4ClFN2
Molecular Mass:
170.57 g/mol
Names and Synonyms:
4-Chloro-5-Fluoro-1H-Pyrrolo[2,3-B]Pyridine
1H-Pyrrolo[2,3-b]pyridine, 4-chloro-5-fluoro-
4-Chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridine
Identifiers:
SMILES:
Fc1c[nH]c2nccc-2c1Cl
InChI:
InChI=1S/C7H4ClFN2/c8-6-4-1-2-10-7(4)11-3-5(6)9/h1-3H,(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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.57 g/mol | CAS Common Chemistry |
| 170.57399999999998 g/mol | RDKit | |
| 170.004704028 g/mol | RDKit | |
| Canonical SMILES | FC=1C=NC=2NC=CC2C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClFN2/c8-6-4-1-2-10-7(4)11-3-5(6)9/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=YXRHIFORQJRTTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.3070000000000004 | RDKit |
| Molar Refractivity | 40.17770000000001 | RDKit |
