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Molecule
Trans-Stilbene Oxide
CAS: 1439-07-2 · C14H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1439-07-2
- Molecular Formula
- C14H12O
- Molecular Mass
- 196.25 g/mol
Identifiers
CAS Registry Number
1439-07-2
SMILES
c1ccc([C@@H]2O[C@H]2c2ccccc2)cc1
InChI Key
ARCJQKUWGAZPFX-ZCWZLOQUNA-N
InChI
InChI=1/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14-/s2
Names and Synonyms
- Trans-Stilbene Oxide Common Name
- Oxirane, 2,3-diphenyl-, (2R,3R)-rel- Synonym
- Bibenzyl, α,α′-epoxy-, trans- Synonym
- Oxirane, 2,3-diphenyl-, trans- Synonym
- rel-(2R,3R)-2,3-Diphenyloxirane Synonym
- trans-Stilbene oxide Synonym
- trans-Stilbene epoxide Synonym
- trans-2,3-Diphenyloxirane Synonym
- trans-Diphenyl-1,2-epoxyethane Synonym
- (E)-Stilbene oxide Synonym
- trans-α,α′-Epoxybibenzyl Synonym
- trans-1,2-Diphenylethylene oxide Synonym
- (±)-trans-Stilbene oxide Synonym
- trans-(±)-2,3-Diphenyloxirane Synonym
- (±)-trans-2,3-Diphenyloxirane Synonym
- NSC 100317 Synonym
- NSC 40295 Synonym
- (2R,3R)-rel-2,3-Diphenyloxirane Synonym
- (E)-Stilbene epoxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.25 g/mol | CAS Common Chemistry |
| 196.249 g/mol | RDKit | |
| Canonical SMILES | O1C(C=2C=CC=CC2)C1C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=ARCJQKUWGAZPFX-ZCWZLOQUNA-N | CAS Common Chemistry |
| Melting Point | 69-70 °C | CAS Common Chemistry |
| Name | trans-Stilbene oxide | 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 | 3.499200000000002 | RDKit |
| 3.4992 | RDKit | |
| Molar Refractivity | 59.451000000000036 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 | 118-120 °C @ 0.5 Torr | CAS Common Chemistry |
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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120
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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.
