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Molecule
5-Phenoxy-1(3H)-Isobenzofuranone
CAS: 57830-14-5 · C14H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57830-14-5
- Molecular Formula
- C14H10O3
- Molecular Mass
- 226.23 g/mol
Identifiers
CAS Registry Number
57830-14-5
SMILES
O=C1OCc2cc(Oc3ccccc3)ccc21
InChI Key
BTQCNYDOVASZJD-UHFFFAOYSA-N
InChI
InChI=1S/C14H10O3/c15-14-13-7-6-12(8-10(13)9-16-14)17-11-4-2-1-3-5-11/h1-8H,9H2
Names and Synonyms
- 5-Phenoxy-1(3H)-Isobenzofuranone Systematic Name
- 1(3H)-Isobenzofuranone, 5-phenoxy- Synonym
- 5-Phenoxy-1(3H)-isobenzofuranone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.23 g/mol | CAS Common Chemistry |
| 226.23100000000002 g/mol | RDKit | |
| 226.231 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC2=CC(OC=3C=CC=CC3)=CC=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10O3/c15-14-13-7-6-12(8-10(13)9-16-14)17-11-4-2-1-3-5-11/h1-8H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BTQCNYDOVASZJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Phenoxy-1(3H)-isobenzofuranone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.149300000000002 | RDKit |
| 3.1493 | RDKit | |
| Molar Refractivity | 62.07750000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 226.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 226.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H10O3.
