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5-(Trifluoromethyl)-2-(Chloromethyl)-1,3,4-Oxadiazole
CAS: 723286-98-4 | C4H2ClF3N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
723286-98-4
Molecular Formula:
C4H2ClF3N2O
Molecular Mass:
186.52 g/mol
Names and Synonyms:
5-(Trifluoromethyl)-2-(Chloromethyl)-1,3,4-Oxadiazole
1,3,4-Oxadiazole, 2-(chloromethyl)-5-(trifluoromethyl)-
2-(Chloromethyl)-5-(trifluoromethyl)-1,3,4-oxadiazole
5-(Trifluoromethyl)-2-(chloromethyl)-1,3,4-oxadiazole
2-Chloromethyl-5-trifluoromethyl-1,3,4-oxadiazole
5-(Chloromethyl)-2-(trifluoromethyl)-1,3,4-oxadiazole
Identifiers:
SMILES:
FC(F)(F)c1nnc(CCl)o1
InChI:
InChI=1S/C4H2ClF3N2O/c5-1-2-9-10-3(11-2)4(6,7)8/h1H2
Key Properties
Boiling Point
55-60 °C @ Press: 10 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 |
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.52 g/mol | CAS Common Chemistry |
| 185.980775024 g/mol | RDKit | |
| Boiling Point | 55-60 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=NN=C(O1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C4H2ClF3N2O/c5-1-2-9-10-3(11-2)4(6,7)8/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GPXSXZGMVOSWMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(Trifluoromethyl)-2-(chloromethyl)-1,3,4-oxadiazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.92 Ų | RDKit |
| LogP | 1.8272 | RDKit |
| Molar Refractivity | 28.856999999999992 | RDKit |
