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4,5-Diphenyl-1,3-Dioxol-2-One
CAS: 21240-34-6 | C15H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21240-34-6
Molecular Formula:
C15H10O3
Molecular Mass:
238.24 g/mol
Names and Synonyms:
4,5-Diphenyl-1,3-Dioxol-2-One
1,3-Dioxol-2-one, 4,5-diphenyl-
Carbonic acid, cyclic diphenylvinylene ester
4,5-Diphenyl-1,3-dioxol-2-one
1,2-Diphenylvinylene carbonate
Cyclic diphenylvinylene carbonate
Diphenyl-1,3-dioxol-2-one
NSC 177493
Identifiers:
SMILES:
O=c1oc(-c2ccccc2)c(-c2ccccc2)o1
InChI:
InChI=1S/C15H10O3/c16-15-17-13(11-7-3-1-4-8-11)14(18-15)12-9-5-2-6-10-12/h1-10H
Key Properties
Melting Point
74-76 °C @ Solvent: Hexane
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 | 238.24 g/mol | CAS Common Chemistry |
| 238.242 g/mol | RDKit | |
| 238.06299418 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(C=2C=CC=CC2)=C(O1)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O3/c16-15-17-13(11-7-3-1-4-8-11)14(18-15)12-9-5-2-6-10-12/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=SROHGOJDCAODGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74-76 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 4,5-Diphenyl-1,3-dioxol-2-one | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 43.35 Ų | RDKit |
| LogP | 3.5668000000000015 | RDKit |
| Molar Refractivity | 68.11600000000003 | RDKit |
