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1-Phenyl-2-Oxo-3-Oxabicyclo[3.1.0]Hexane
CAS: 63106-93-4 | C11H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63106-93-4
Molecular Formula:
C11H10O2
Molecular Mass:
174.20 g/mol
Names and Synonyms:
1-Phenyl-2-Oxo-3-Oxabicyclo[3.1.0]Hexane
3-Oxabicyclo[3.1.0]hexan-2-one, 1-phenyl-
1-Phenyl-3-oxabicyclo[3.1.0]hexan-2-one
1-Phenyl-2-oxo-3-oxabicyclo[3.1.0]hexane
Identifiers:
SMILES:
O=C1OCC2CC12c1ccccc1
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
Key Properties
Boiling Point
119 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
49-50 °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 | 174.20 g/mol | CAS Common Chemistry |
| 174.199 g/mol | RDKit | |
| 174.06807956 g/mol | RDKit | |
| Boiling Point | 119 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| 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 | RDKit |
