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Molecule
6-Chloro-5-Fluoro-1H-Pyrrolo[2,3-B]Pyridine
CAS: 1190321-96-0 · C7H4ClFN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1190321-96-0
- Molecular Formula
- C7H4ClFN2
- Molecular Mass
- 170.57 g/mol
Identifiers
CAS Registry Number
1190321-96-0
SMILES
Fc1cc2ccnc-2[nH]c1Cl
InChI Key
NYXAEXRADNADKD-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClFN2/c8-6-5(9)3-4-1-2-10-7(4)11-6/h1-3H,(H,10,11)
Names and Synonyms
- 6-Chloro-5-Fluoro-1H-Pyrrolo[2,3-B]Pyridine Systematic Name
- 1H-Pyrrolo[2,3-b]pyridine, 6-chloro-5-fluoro- Synonym
- 6-Chloro-5-fluoro-1H-pyrrolo[2,3-b]pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.57 g/mol | CAS Common Chemistry |
| 170.57399999999998 g/mol | RDKit | |
| 170.574 g/mol | RDKit | |
| 171.579 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=2C=CNC2N=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClFN2/c8-6-5(9)3-4-1-2-10-7(4)11-6/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=NYXAEXRADNADKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-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 | 2.307 | RDKit |
| Molar Refractivity | 40.17770000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 170.004704028 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 170.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClFN2.
