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1,3-Diphenylisobenzofuran
CAS: 5471-63-6 | C20H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5471-63-6
Molecular Formula:
C20H14O
Molecular Mass:
270.33 g/mol
Names and Synonyms:
1,3-Diphenylisobenzofuran
Isobenzofuran, 1,3-diphenyl-
1,3-Diphenylisobenzofuran
1,3-Diphenylbenzo[c]furan
Diphenylisobenzofuran
NSC 28407
1,3-Isobenzofurandiol
DPBF
Identifiers:
SMILES:
c1ccc(-c2oc(-c3ccccc3)c3ccccc23)cc1
InChI:
InChI=1S/C20H14O/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)20(21-19)16-11-5-2-6-12-16/h1-14H
Key Properties
Melting Point
125 °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 | 270.33 g/mol | CAS Common Chemistry |
| 270.331 g/mol | RDKit | |
| 270.104465068 g/mol | RDKit | |
| 271.339 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Diphenylisobenzofuran | CAS Common Chemistry |
| Canonical SMILES | O1C(C=2C=CC=CC2)=C3C=CC=CC3=C1C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H14O/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)20(21-19)16-11-5-2-6-12-16/h1-14H | CAS Common Chemistry |
| InChI Key | InChIKey=ZKSVYBRJSMBDMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125 °C | CAS Common Chemistry |
| Name | 1,3-Diphenylisobenzofuran | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| 3 | chempirical lib | |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| 9.23 Ų | chempirical lib | |
| LogP | 5.766800000000004 | RDKit |
| 5.7668 | RDKit | |
| 3.38 | chempirical lib | |
| Molar Refractivity | 87.08600000000004 | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| 0.05 | chempirical lib |
Related Molecules
Other compounds with formula C20H14O
