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3-Fluoro-4-Pyridinol
CAS: 22282-73-1 | C5H4FNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22282-73-1
Molecular Formula:
C5H4FNO
Molecular Weight:
113.091 g/mol
Names and Synonyms:
3-Fluoro-4-Pyridinol
3-Fluoro-4-hydroxypyridine
3-Fluoro-1H-pyridin-4-one
3-Fluoropyridin-4-ol
3-Fluoro-4-pyridinol
4-Pyridinol, 3-fluoro-
Identifiers:
SMILES:
O=c1cc[nH]cc1F
InChI:
InChI=1S/C5H4FNO/c6-4-3-7-2-1-5(4)8/h1-3H,(H,7,8)
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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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 | 113.09 g/mol | Legacy Database |
cas-canonical-smile | FC=1C=NC=CC1O None | Legacy Database |
cas-inchi | InChI=1S/C5H4FNO/c6-4-3-7-2-1-5(4)8/h1-3H,(H,7,8) None | Legacy Database |
cas-inchi-key | InChIKey=HTXNVGYNXOGIQZ-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 153 °C None | Legacy Database |
cas-name | 3-Fluoro-4-pyridinol None | Legacy Database |
LogP | 0.514 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 113.091 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 113.027691968 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 1 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 | 32.86 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 27.020699999999998 | RDKit |