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Molecule
1-Phenyl-2-Oxo-3-Oxabicyclo[3.1.0]Hexane
CAS: 63106-93-4 · C11H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63106-93-4
- Molecular Formula
- C11H10O2
- Molecular Mass
- 174.20 g/mol
Identifiers
CAS Registry Number
63106-93-4
SMILES
O=C1OCC2CC12c1ccccc1
InChI Key
WZGFIZUMKYUMRN-UHFFFAOYSA-N
InChI
InChI=1S/C11H10O2/c12-10-11(6-9(11)7-13-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2
Names and Synonyms
- 1-Phenyl-2-Oxo-3-Oxabicyclo[3.1.0]Hexane Systematic Name
- 3-Oxabicyclo[3.1.0]hexan-2-one, 1-phenyl- Synonym
- 1-Phenyl-3-oxabicyclo[3.1.0]hexan-2-one Synonym
- 1-Phenyl-2-oxo-3-oxabicyclo[3.1.0]hexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.20 g/mol | CAS Common Chemistry |
| 174.199 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC2CC12C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C11H10O2/c12-10-11(6-9(11)7-13-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WZGFIZUMKYUMRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49-50 °C | CAS Common Chemistry |
| Name | 1-Phenyl-2-oxo-3-oxabicyclo[3.1.0]hexane | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.5011 | RDKit |
| Molar Refractivity | 47.18600000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 174.06807956 g/mol | RDKit |
| Boiling Point | 119 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 174.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H10O2.
