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2,3,6-Trifluoropyridine
CAS: 3512-18-3 | C5H2F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3512-18-3
Molecular Formula:
C5H2F3N
Molecular Mass:
133.07 g/mol
Names and Synonyms:
2,3,6-Trifluoropyridine
Pyridine, 2,3,6-trifluoro-
2,3,6-Trifluoropyridine
Identifiers:
SMILES:
Fc1ccc(F)c(F)n1
InChI:
InChI=1S/C5H2F3N/c6-3-1-2-4(7)9-5(3)8/h1-2H
Key Properties
Boiling Point
115-117 °C
CAS Common Chemistry
Melting Point
115-116 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.07 g/mol | CAS Common Chemistry |
| 133.072 g/mol | RDKit | |
| 133.013933724 g/mol | RDKit | |
| Boiling Point | 115-117 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1N=C(F)C(F)=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H2F3N/c6-3-1-2-4(7)9-5(3)8/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=HRLIANGJWPJFKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-116 °C | CAS Common Chemistry |
| Name | 2,3,6-Trifluoropyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 1.4989 | RDKit |
| Molar Refractivity | 24.110999999999997 | RDKit |
