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Molecule
2,5-Diphenyl-1,3,4-Oxadiazole
CAS: 725-12-2 · C14H10N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 725-12-2
- Molecular Formula
- C14H10N2O
- Molecular Mass
- 222.25 g/mol
Identifiers
CAS Registry Number
725-12-2
SMILES
c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChI Key
DCJKUXYSYJBBRD-UHFFFAOYSA-N
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
Names and Synonyms
- 2,5-Diphenyl-1,3,4-Oxadiazole Synonym
- 1,3,4-Oxadiazole, 2,5-diphenyl- Synonym
- 2,5-Diphenyl-1,3,4-oxadiazole Synonym
- PPD Synonym
- 2,5-Diphenyloxadiazole Synonym
- PPD (scintillator) Synonym
- NSC 53152 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.25 g/mol | CAS Common Chemistry |
| 222.247 g/mol | RDKit | |
| 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 |
| 3.4036 | RDKit | |
| Molar Refractivity | 65.17000000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 222.07931294 g/mol | RDKit |
| Boiling Point | 248 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 222.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H10N2O.
