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4-Pyridinemethanol
CAS: 586-95-8 | C6H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
586-95-8
Molecular Formula:
C6H7NO
Molecular Weight:
109.12799999999999 g/mol
Names and Synonyms:
4-Pyridinemethanol
4-(Hydroxymethylene)pyridine
NSC 49167
NSC 26024
NSC 126907
(Pyridin-4-yl)methanol
4-Pyridylmethyl alcohol
4-Picolyl alcohol
4-Pyridinecarbinol
γ-Picolyl alcohol
4-Pyridylmethanol
4-Pyridylcarbinol
4-(Hydroxymethyl)pyridine
4-Pyridinemethanol
Identifiers:
SMILES:
OCc1ccncc1
InChI:
InChI=1S/C6H7NO/c8-5-6-1-3-7-4-2-6/h1-4,8H,5H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 109.13 g/mol | Legacy Database |
| cas-boiling-point | 140-142 °C | Legacy Database | |
| cas-canonical-smile | OCC=1C=CN=CC1 | Legacy Database | |
| cas-inchi | InChI=1S/C6H7NO/c8-5-6-1-3-7-4-2-6/h1-4,8H,5H2 | Legacy Database | |
| cas-inchi-key | InChIKey=PTMBWNZJOQBTBK-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 53 °C | Legacy Database | |
| cas-name | 4-Pyridinemethanol | Legacy Database | |
| LogP | 0.5739 | RDKit | |
| Molecular | Molecular Weight | 109.12799999999999 g/mol | RDKit |
| Exact | Exact Molecular Weight | 109.052763844 g/mol | RDKit |
| Heavy | Heavy Atom Count | 8 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| Molar | Molar Refractivity | 30.159799999999994 | RDKit |
