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Molecule
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
Identifiers
CAS Registry Number
882-59-7
SMILES
c1ccc(C2(c3ccccc3)CO2)cc1
InChI Key
PRLJMHVNHLTQJJ-UHFFFAOYSA-N
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
Names and Synonyms
- 2,2-Diphenyloxirane Systematic Name
- Oxirane, 2,2-diphenyl- Synonym
- Ethane, 1,2-epoxy-1,1-diphenyl- Synonym
- 2,2-Diphenyloxirane Synonym
- α-Phenylstyrene oxide Synonym
- 1,1-Diphenylethylene oxide Synonym
- 1,1-Diphenylethene oxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| InChI Key | InChIKey=PRLJMHVNHLTQJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-120 °C | CAS Common Chemistry |
| Molecular Mass | 196.25 g/mol | CAS Common Chemistry |
| 196.24899999999997 g/mol | RDKit | |
| 196.249 g/mol | RDKit | |
| 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 |
| 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 |
| 2.9604 | RDKit | |
| Molar Refractivity | 59.616000000000035 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 196.088815004 g/mol | RDKit |
| Boiling Point | 140-142 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 196.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12O.
