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5-Chloro-6-Fluoro-3-Pyridinol
CAS: 209328-72-3 | C5H3ClFNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
209328-72-3
Molecular Formula:
C5H3ClFNO
Molecular Weight:
147.536 g/mol
Names and Synonyms:
5-Chloro-6-Fluoro-3-Pyridinol
3-Pyridinol, 5-chloro-6-fluoro-
5-Chloro-6-fluoro-3-pyridinol
3-Chloro-2-fluoro-5-hydroxypyridine
Identifiers:
SMILES:
Oc1cnc(F)c(Cl)c1
InChI:
InChI=1S/C5H3ClFNO/c6-4-1-3(9)2-8-5(4)7/h1-2,9H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 147.54 g/mol | Legacy Database |
| cas-canonical-smile | FC1=NC=C(O)C=C1Cl None | Legacy Database |
| cas-inchi | InChI=1S/C5H3ClFNO/c6-4-1-3(9)2-8-5(4)7/h1-2,9H None | Legacy Database |
| cas-inchi-key | InChIKey=IETLNKVWDZYCPN-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 5-Chloro-6-fluoro-3-pyridinol None | Legacy Database |
| LogP | 1.5796999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.536 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.988719616 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.8698 | RDKit |
