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2,2-Diphenyloxirane
CAS: 882-59-7 | C14H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
882-59-7
Molecular Formula:
C14H12O
Molecular Mass:
196.25 g/mol
Names and Synonyms:
2,2-Diphenyloxirane
Oxirane, 2,2-diphenyl-
Ethane, 1,2-epoxy-1,1-diphenyl-
2,2-Diphenyloxirane
α-Phenylstyrene oxide
1,1-Diphenylethylene oxide
1,1-Diphenylethene oxide
Identifiers:
SMILES:
c1ccc(C2(c3ccccc3)CO2)cc1
InChI:
InChI=1S/C14H12O/c1-3-7-12(8-4-1)14(11-15-14)13-9-5-2-6-10-13/h1-10H,11H2
Key Properties
Boiling Point
140-142 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
119-120 °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 | 196.25 g/mol | CAS Common Chemistry |
| 196.24899999999997 g/mol | RDKit | |
| 196.088815004 g/mol | RDKit | |
| Boiling Point | 140-142 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | O1CC1(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O/c1-3-7-12(8-4-1)14(11-15-14)13-9-5-2-6-10-13/h1-10H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PRLJMHVNHLTQJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-120 °C | CAS Common Chemistry |
| Name | 2,2-Diphenyloxirane | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.53 Ų | RDKit |
| LogP | 2.960400000000001 | RDKit |
| Molar Refractivity | 59.616000000000035 | RDKit |
