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5-Fluoro-3-Pyridinemethanol
CAS: 22620-32-2 | C6H6FNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22620-32-2
Molecular Formula:
C6H6FNO
Molecular Weight:
127.11799999999998 g/mol
Names and Synonyms:
5-Fluoro-3-Pyridinemethanol
3-Pyridinemethanol, 5-fluoro-
5-Fluoro-3-pyridinemethanol
(5-Fluoro-3-pyridyl)methanol
5-Fluoro-3-hydroxymethylpyridine
(5-Fluoropyridin-3-yl)methanol
Identifiers:
SMILES:
OCc1cncc(F)c1
InChI:
InChI=1S/C6H6FNO/c7-6-1-5(4-9)2-8-3-6/h1-3,9H,4H2
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 | 127.12 g/mol | Legacy Database |
| cas-boiling-point | 123 °C @ Press: 0.4 Torr None | Legacy Database |
| cas-canonical-smile | FC1=CN=CC(=C1)CO None | Legacy Database |
| cas-inchi | InChI=1S/C6H6FNO/c7-6-1-5(4-9)2-8-3-6/h1-3,9H,4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=GGGJYJXAFSEWNM-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 5-Fluoro-3-pyridinemethanol None | Legacy Database |
| LogP | 0.713 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.11799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.043342032 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 | 1 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 | 30.117799999999995 | RDKit |
