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Molecule
2,5-Diphenylfuran
CAS: 955-83-9 · C16H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 955-83-9
- Molecular Formula
- C16H12O
- Molecular Mass
- 220.27 g/mol
Identifiers
CAS Registry Number
955-83-9
SMILES
c1ccc(-c2ccc(-c3ccccc3)o2)cc1
InChI Key
VUPDHIIPAKIKAB-UHFFFAOYSA-N
InChI
InChI=1S/C16H12O/c1-3-7-13(8-4-1)15-11-12-16(17-15)14-9-5-2-6-10-14/h1-12H
Names and Synonyms
- 2,5-Diphenylfuran Systematic Name
- Furan, 2,5-diphenyl- Synonym
- 2,5-Diphenylfuran Synonym
- PPF Synonym
- NSC 97358 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.27 g/mol | CAS Common Chemistry |
| 220.271 g/mol | RDKit | |
| Boiling Point | 344 °C | CAS Common Chemistry |
| Canonical SMILES | O1C(=CC=C1C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O/c1-3-7-13(8-4-1)15-11-12-16(17-15)14-9-5-2-6-10-14/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=VUPDHIIPAKIKAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91 °C | CAS Common Chemistry |
| Name | 2,5-Diphenylfuran | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 4.6136000000000035 | RDKit |
| 4.6136 | RDKit | |
| Molar Refractivity | 69.58000000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 220.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 220.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H12O.
