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2,5-Diphenyl-1,3,4-Oxadiazole
CAS: 725-12-2 | C14H10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
725-12-2
Molecular Formula:
C14H10N2O
Molecular Mass:
222.25 g/mol
Names and Synonyms:
2,5-Diphenyl-1,3,4-Oxadiazole
1,3,4-Oxadiazole, 2,5-diphenyl-
2,5-Diphenyl-1,3,4-oxadiazole
PPD
2,5-Diphenyloxadiazole
PPD (scintillator)
NSC 53152
Identifiers:
SMILES:
c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChI:
InChI=1S/C14H10N2O/c1-3-7-11(8-4-1)13-15-16-14(17-13)12-9-5-2-6-10-12/h1-10H
Key Properties
Boiling Point
248 °C @ Press: 16 Torr
CAS Common Chemistry
Melting Point
138 °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 | 222.25 g/mol | CAS Common Chemistry |
| 222.247 g/mol | RDKit | |
| 222.07931294 g/mol | RDKit | |
| Boiling Point | 248 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | N=1N=C(OC1C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10N2O/c1-3-7-11(8-4-1)13-15-16-14(17-13)12-9-5-2-6-10-12/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=DCJKUXYSYJBBRD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138 °C | CAS Common Chemistry |
| Name | 2,5-Diphenyl-1,3,4-oxadiazole | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 38.92 Ų | RDKit |
| LogP | 3.4036000000000017 | RDKit |
| Molar Refractivity | 65.17000000000003 | RDKit |
